ChemSpider 2D Image | JL9700000 | C6H14N2O

JL9700000

  • Molecular FormulaC6H14N2O
  • Average mass130.188 Da
  • Monoisotopic mass130.110611 Da
  • ChemSpider ID11632

More details:






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

1-Propanamine, N-nitroso-N-propyl- [ACD/Index Name]
210-698-0 [EINECS]
621-64-7 [RN]
JL9700000
MFCD00013891
N-NITROSODI-N-PROPYLAMINE
N-Nitrosodipropylamine
N-Nitroso-N-propyl-1-propanamin [German] [ACD/IUPAC Name]
N-Nitroso-N-propyl-1-propanamine [ACD/IUPAC Name]
N-Nitroso-N-propyl-1-propanamine [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2920IH58NC [DBID]
48554_SUPELCO [DBID]
BRN 1752621 [DBID]
CCRIS 271 [DBID]
HSDB 5108 [DBID]
NSC 133 [DBID]
NSC133 [DBID]
RCRA waste no. U111 [DBID]
RCRA waste number U111 [DBID]
UNII:2920IH58NC [DBID]
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  • Miscellaneous
    • Toxicity:

      Organic Compound; Industrial By-product/Pollutant; Amine; Nitrite; Pollutant; Cigarette Toxin; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D0112
  • Gas Chromatography
    • Retention Index (Kovats):

      1076 (estimated with error: 83) NIST Spectra mainlib_32594, replib_53403, replib_249043, replib_114945
    • Retention Index (Lee):

      176 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 285 C; End time: 29.5 min; Start time: 3 min; CAS no: 621647; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Donnelly, J.R.; Abdel-Hamid, M.S.; Jeter, J.L.; Gurka, D.F., Application of gas chromatographic retention properties to the identification of environmental contaminants, J. Chromatogr., 642, 1993, 409-415.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1042 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 621647; 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
      1086.8 (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: 300 C; End time: 4 min; Start time: 5 min; CAS no: 621647; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      1071 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 50 C; End T: 250 C; End time: 12 min; Start time: 2 min; CAS no: 621647; Active phase: SE-54; Carrier gas: He; Data type: Normal alkane RI; Authors: Harland, B.J.; Cumming, R.I.; Gillings, E., The Kovats indexes of some organic micropollutants on an SE54 capillary column, EUR, I Org. Micropollut. Aquat. Environ., EUR 10388, 1986, 123-127.) NIST Spectra nist ri
      1540.7 (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: 621647; 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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 206.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 42.4±3.0 kJ/mol
Flash Point: 82.6±18.7 °C
Index of Refraction: 1.451
Molar Refractivity: 37.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.49
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 11.57
ACD/KOC (pH 5.5): 200.84
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 11.57
ACD/KOC (pH 7.4): 200.84
Polar Surface Area: 33 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 31.1±7.0 dyne/cm
Molar Volume: 139.9±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) =  1.33
    Log Kow (Exper. database match) =  1.36
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.389  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  206 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6329
       log Kow used: 1.36 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.3e+004 mg/L (24 deg C)
        Exper. Ref:  MIRVISH,SS ET AL (1976)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11956 mg/L
    Wat Sol (Exper. database match) =  13000.00
       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 :   6.39E-006  atm-m3/mole
   Group Method:   3.46E-006  atm-m3/mole
   Exper Database: 5.38E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.053E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.36  (exp database)
  Log Kaw used:  -3.658  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1611
   Biowin2 (Non-Linear Model)     :   0.1092
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5263  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6784  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3188
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7809
 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):  47.7 Pa (0.358 mm Hg)
  Log Koa (Koawin est  ): 5.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.28E-008 
       Octanol/air (Koa) model:  2.56E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.27E-006 
       Mackay model           :  5.03E-006 
       Octanol/air (Koa) model:  2.05E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.0003 E-12 cm3/molecule-sec
      Half-Life =     0.446 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.348 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.65E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  485.3
      Log Koc:  2.686 

 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 = 0.347 (BCF = 2.224)
       log Kow used: 1.36 (expkow database)

 Volatilization from Water:
    Henry LC:  5.38E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      125.3  hours   (5.222 days)
    Half-Life from Model Lake :       1463  hours   (60.96 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.844           10.7         1000       
   Water     44.3            900          1000       
   Soil      54.8            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 615 hr




                    

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