ChemSpider 2D Image | 1-Naphthyl butyl(nitroso)carbamate | C15H16N2O3

1-Naphthyl butyl(nitroso)carbamate

  • Molecular FormulaC15H16N2O3
  • Average mass272.299 Da
  • Monoisotopic mass272.116089 Da
  • ChemSpider ID48288

More details:

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

1-Naphthyl butyl(nitroso)carbamate [ACD/IUPAC Name]
1-Naphthyl-butyl(nitroso)carbamat [German] [ACD/IUPAC Name]
Butyl(nitroso)carbamate de 1-naphtyle [French] [ACD/IUPAC Name]
Carbamic acid, N-butyl-N-nitroso-, 1-naphthalenyl ester [ACD/Index Name]
1-Naphthyl N-butyl-N-nitrosocarbamate
1-naphthyl-N-butyl-N-nitrosocarbamate
76206-38-7 [RN]
Carbamic acid, butylnitroso-, 1-naphthalenyl ester
Carbamic acid, butylnitroso-, 1-naphthyl ester
naphthalen-1-yl N-butyl-N-nitrosocarbamate
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 391.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.1±3.0 kJ/mol
Flash Point: 190.3±23.2 °C
Index of Refraction: 1.571
Molar Refractivity: 76.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.44
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 392.95
ACD/KOC (pH 5.5): 2503.96
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 392.95
ACD/KOC (pH 7.4): 2503.96
Polar Surface Area: 59 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 44.4±7.0 dyne/cm
Molar Volume: 232.8±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-007  (Modified Grain method)
    Subcooled liquid VP: 3.93E-006 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):  2.117
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6016 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.07E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.759E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -7.431  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.021
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7263
   Biowin2 (Non-Linear Model)     :   0.7282
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8957  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7239  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1082
   Biowin6 (MITI Non-Linear Model):   0.0397
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1513
 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):  0.000524 Pa (3.93E-006 mm Hg)
  Log Koa (Koawin est  ): 12.021
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00573 
       Octanol/air (Koa) model:  0.258 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.171 
       Mackay model           :  0.314 
       Octanol/air (Koa) model:  0.954 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.6900 E-12 cm3/molecule-sec
      Half-Life =     0.300 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.596 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.243 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4845
      Log Koc:  3.685 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.300E-004  L/mol-sec
  Kb Half-Life at pH 8:     169.002  years  
  Kb Half-Life at pH 7:    1690.020  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.837 (BCF = 687.3)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  9.07E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.065E+006  hours   (4.438E+004 days)
    Half-Life from Model Lake : 1.162E+007  hours   (4.842E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.018           7.19         1000       
   Water     14.7            360          1000       
   Soil      78.4            720          1000       
   Sediment  6.86            3.24e+003    0          
     Persistence Time: 820 hr

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