ChemSpider 2D Image | N-Allyl-N-nitroso-3-buten-1-amine | C7H12N2O

N-Allyl-N-nitroso-3-buten-1-amine

  • Molecular FormulaC7H12N2O
  • Average mass140.183 Da
  • Monoisotopic mass140.094955 Da
  • ChemSpider ID37567

More details:

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

3-Buten-1-amine, N-nitroso-N-2-propen-1-yl- [ACD/Index Name]
N-Allyl-N-nitroso-3-buten-1-amin [German] [ACD/IUPAC Name]
N-Allyl-N-nitroso-3-buten-1-amine [ACD/IUPAC Name]
N-Allyl-N-nitroso-3-butén-1-amine [French] [ACD/IUPAC Name]
3-Butenyl-(2-propenyl)-N-nitrosamine
3-Butenylamine, N-allyl-N-nitroso-
54746-50-8 [RN]
BUT-3-EN-1-YL(NITROSO)PROP-2-EN-1-YLAMINE
N-Allyl-N-nitroso-3-butenylamine
γ-Butenyl-(β-propenyl)nitrosamine

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

BRN 2074161 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 232.5±29.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.0±3.0 kJ/mol
Flash Point: 94.4±24.3 °C
Index of Refraction: 1.454
Molar Refractivity: 42.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.30
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 20.15
ACD/KOC (pH 5.5): 298.69
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 20.15
ACD/KOC (pH 7.4): 298.69
Polar Surface Area: 33 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 31.3±7.0 dyne/cm
Molar Volume: 156.1±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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  251.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0407  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4013
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4002.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.71E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.871E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -3.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1563
   Biowin2 (Non-Linear Model)     :   0.0962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5042  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6640  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2759
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4729
 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):  5.32 Pa (0.0399 mm Hg)
  Log Koa (Koawin est  ): 5.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.64E-007 
       Octanol/air (Koa) model:  4.42E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.04E-005 
       Mackay model           :  4.51E-005 
       Octanol/air (Koa) model:  3.53E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.1190 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.755 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 3.27E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  895.1
      Log Koc:  2.952 

 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 = 0.489 (BCF = 3.083)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  4.71E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      148.4  hours   (6.183 days)
    Half-Life from Model Lake :       1718  hours   (71.59 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  percent
    Total to Air:                0.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.222           2.69         1000       
   Water     41              900          1000       
   Soil      58.6            1.8e+003     1000       
   Sediment  0.106           8.1e+003     0          
     Persistence Time: 646 hr

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