ChemSpider 2D Image | Dipentylnitrosamine | C10H22N2O

Dipentylnitrosamine

  • Molecular FormulaC10H22N2O
  • Average mass186.294 Da
  • Monoisotopic mass186.173218 Da
  • ChemSpider ID220998

More details:

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

N,N-Dipentylnitrosamine
13256-06-9 [RN]
1-pentanamine, N-nitroso-N-pentyl- [ACD/Index Name]
Diamylnitrosamin [German]
Dipentylnitrosamine
N,N-Diamylnitrosamine
N-Nitrosodipentylamine
N-Nitroso-N-pentyl-1-pentanamin [German] [ACD/IUPAC Name]
N-Nitroso-N-pentyl-1-pentanamine [ACD/IUPAC Name]
N-Nitroso-N-pentyl-1-pentanamine [French] [ACD/IUPAC Name]
More...

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

BRN 1768102 [DBID]
CCRIS 1007 [DBID]
NSC 73601 [DBID]
NSC73601 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      1474 (estimated with error: 83) NIST Spectra mainlib_291463, replib_7950
      1510 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 210 C; CAS no: 13256069; Active phase: SE-52; Carrier gas: He; Data type: Kovats RI; Authors: Gough, T.A.; Webb, K.S., The Trace Detection of Some Non-Volatile Nitrosamines by Combined Gas Chromatography and Mass Spectrometry, J. Chromatogr., 95, 1974, 59-63.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1902.3 (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: 13256069; 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, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 286.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.4±3.0 kJ/mol
Flash Point: 126.8±18.7 °C
Index of Refraction: 1.461
Molar Refractivity: 56.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 3.77
ACD/BCF (pH 5.5): 434.33
ACD/KOC (pH 5.5): 2690.01
ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 7.4): 434.33
ACD/KOC (pH 7.4): 2690.01
Polar Surface Area: 33 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 31.6±7.0 dyne/cm
Molar Volume: 204.6±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) =  3.29
    Log Kow (Exper. database match) =  3.86
       Exper. Ref:  Vera,A et al. (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  301.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00198  (Modified Grain method)
    Subcooled liquid VP: 0.00325 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  25.91
       log Kow used: 3.86 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  121.66 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-005  atm-m3/mole
   Group Method:   1.38E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.873E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (exp database)
  Log Kaw used:  -3.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3512
   Biowin2 (Non-Linear Model)     :   0.6882
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9990  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1356  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3495
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2494
 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):  0.433 Pa (0.00325 mm Hg)
  Log Koa (Koawin est  ): 6.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.92E-006 
       Octanol/air (Koa) model:  2.2E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00025 
       Mackay model           :  0.000554 
       Octanol/air (Koa) model:  0.000176 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.6524 E-12 cm3/molecule-sec
      Half-Life =     0.361 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.329 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000402 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5616
      Log Koc:  3.749 

 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 = 2.272 (BCF = 187.2)
       log Kow used: 3.86 (expkow database)

 Volatilization from Water:
    Henry LC:  1.38E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       59.3  hours   (2.471 days)
    Half-Life from Model Lake :      761.4  hours   (31.72 days)

 Removal In Wastewater Treatment:
    Total removal:              24.61  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.76  percent
    Total to Air:                0.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.819           8.66         1000       
   Water     23.3            360          1000       
   Soil      73.7            720          1000       
   Sediment  2.2             3.24e+003    0          
     Persistence Time: 469 hr

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