ChemSpider 2D Image | EJ4025000 | C8H18N2O

EJ4025000

  • Molecular FormulaC8H18N2O
  • Average mass158.241 Da
  • Monoisotopic mass158.141907 Da
  • ChemSpider ID12954

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-Butanamine, N-butyl-N-nitroso- [ACD/Index Name]
213-101-1 [EINECS]
924-16-3 [RN]
Dibutyl nitrosamine
dibutylnitrosamine
Di-N-butylnitrosamin [German]
Di-N-butylnitrosoamine
EJ4025000
MFCD00013892
N-Butyl-N-nitroso-1-butanamin [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8K8942WN31 [DBID]
442685_SUPELCO [DBID]
BRN 1760378 [DBID]
CCRIS 217 [DBID]
HSDB 5107 [DBID]
NSC 6830 [DBID]
NSC6830 [DBID]
RCRA waste no. U172 [DBID]
RCRA waste number U172 [DBID]
UNII:8K8942WN31 [DBID]
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  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1275 (estimated with error: 83) NIST Spectra mainlib_233736, replib_32592, replib_5552
    • Retention Index (Lee):

      213.63 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 924163; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri
      215.35 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 924163; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1251 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 924163; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Precalculation of Gas Chromatographic Retention Indices of Organic Compounds from Boiling Points of their Structural Analogues, Zh. Struct. Khim., 40(1), 1999, 121-130, In original 123-130.) NIST Spectra nist ri
      1708.4 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 10 m; Column type: Packed; Heat rate: 5 K/min; Start T: 100 C; End T: 185 C; Start time: 5 min; CAS no: 924163; Active phase: Carbowax 20M-TPA; Carrier gas: He; Substrate: Supelcoport (100-120 mesh); Data type: Normal alkane RI; Authors: Pensabene, J.W.; Fiddler, W.; Dooley, C.J.; Doerr, R.C.; Wasserman, A.E., Spectral and gas chromatographic characteristics of some N-Nitrosamines, J. Agric. Food Chem., 20(2), 1972, 274-277.) NIST Spectra nist ri
    • Retention Index (Linear):

      1269 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 924163; Active phase: Methyl Silicone; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Maltby, D., Prediction of retention indexes. III. Silylated derivatives of polar compounds, J. Chromatogr., 586, 1991, 113-129.) NIST Spectra nist ri
      1691 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; CAS no: 924163; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Shigematsu, H.; Shiratsuchi, H.; Osajima, Y., Comparison of the odor concentrates by SDE and adsorptive column method from green tea infusion, J. Agric. Food Chem., 43, 1995, 1616-1620.) NIST Spectra nist ri
      1722 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; End time: 60 min; CAS no: 924163; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shiratsuchi, H.; Shimoda, M.; Imayoshi, K.; Noda, K.; Osajima, Y., Volatile flavor compounds in spray-dried skim milk powder, J. Agric. Food Chem., 42, 1994, 984-988., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; End time: 60 min; CAS no: 924163; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shiratsuchi, H.; Shimoda, M.; Imayoshi, K.; Noda, K.; Osajima, Y., Off-flavor compounds in spray-dried skim milk powder, J. Agric. Food Chem., 42, 1994, 1323-1327.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 250.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.8±3.0 kJ/mol
Flash Point: 105.3±18.7 °C
Index of Refraction: 1.457
Molar Refractivity: 46.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 42.78
ACD/KOC (pH 5.5): 512.00
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 42.78
ACD/KOC (pH 7.4): 512.00
Polar Surface Area: 33 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 31.4±7.0 dyne/cm
Molar Volume: 172.3±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.31
    Log Kow (Exper. database match) =  2.63
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  271.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0149  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  116 @ 14 mm Hg deg C
    VP  (exp database):  4.69E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  395.6
       log Kow used: 2.63 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1270 mg/L (24 deg C)
        Exper. Ref:  MIRVISH,SS ET AL (1976)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1225.4 mg/L
    Wat Sol (Exper. database match) =  1270.00
       Exper. Ref:  MIRVISH,SS ET AL (1976)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-005  atm-m3/mole
   Group Method:   6.89E-006  atm-m3/mole
   Exper Database: 1.32E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.843E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (exp database)
  Log Kaw used:  -3.268  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.898
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3646
   Biowin2 (Non-Linear Model)     :   0.7668
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0610  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1760  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3341
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1974
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.25 Pa (0.0469 mm Hg)
  Log Koa (Koawin est  ): 5.898
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.8E-007 
       Octanol/air (Koa) model:  1.94E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.73E-005 
       Mackay model           :  3.84E-005 
       Octanol/air (Koa) model:  1.55E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.8264 E-12 cm3/molecule-sec
      Half-Life =     0.399 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.785 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.79E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1651
      Log Koc:  3.218 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.325 (BCF = 21.14)
       log Kow used: 2.63 (expkow database)

 Volatilization from Water:
    Henry LC:  1.32E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      57.08  hours   (2.378 days)
    Half-Life from Model Lake :      728.2  hours   (30.34 days)

 Removal In Wastewater Treatment:
    Total removal:               4.23  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.40  percent
    Total to Air:                0.72  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.968           9.57         1000       
   Water     26.2            360          1000       
   Soil      72.6            720          1000       
   Sediment  0.226           3.24e+003    0          
     Persistence Time: 442 hr




                    

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