ChemSpider 2D Image | 1-Naphthyl nitroso(propyl)carbamate | C14H14N2O3

1-Naphthyl nitroso(propyl)carbamate

  • Molecular FormulaC14H14N2O3
  • Average mass258.273 Da
  • Monoisotopic mass258.100433 Da
  • ChemSpider ID48287

More details:

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

1-Naphthyl nitroso(propyl)carbamate [ACD/IUPAC Name]
1-Naphthyl-nitroso(propyl)carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-nitroso-N-propyl-, 1-naphthalenyl ester [ACD/Index Name]
Nitroso(propyl)carbamate de 1-naphtyle [French] [ACD/IUPAC Name]
1-Naphthyl N-propyl-N-nitrosocarbamate
1-naphthyl-N-propyl-N-nitrosocarbamate
5625-89-8 [RN]
76206-37-6 [RN]
Carbamic acid, nitrosopropyl-, 1-naphthalenyl ester
Carbamic acid, nitrosopropyl-, 1-naphthyl ester
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 378.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.6±3.0 kJ/mol
Flash Point: 182.4±23.2 °C
Index of Refraction: 1.578
Molar Refractivity: 71.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 221.90
ACD/KOC (pH 5.5): 1663.34
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 221.90
ACD/KOC (pH 7.4): 1663.34
Polar Surface Area: 59 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 45.3±7.0 dyne/cm
Molar Volume: 216.7±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.77E-007  (Modified Grain method)
    Subcooled liquid VP: 7.35E-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):  6.671
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2313 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.84E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.921E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -7.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.653
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6246
   Biowin2 (Non-Linear Model)     :   0.3410
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6284  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4751  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1005
   Biowin6 (MITI Non-Linear Model):   0.0387
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1405
 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):  0.00098 Pa (7.35E-006 mm Hg)
  Log Koa (Koawin est  ): 11.653
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00306 
       Octanol/air (Koa) model:  0.11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0996 
       Mackay model           :  0.197 
       Octanol/air (Koa) model:  0.898 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.2770 E-12 cm3/molecule-sec
      Half-Life =     0.312 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.745 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.148 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2627
      Log Koc:  3.419 

 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 = 2.459 (BCF = 287.7)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  6.84E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.376E+006  hours   (5.732E+004 days)
    Half-Life from Model Lake : 1.501E+007  hours   (6.253E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       0.00544         7.49         1000       
   Water     10.9            900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  3.25            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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