ChemSpider 2D Image | Nitrosocarbaryl | C12H10N2O3

Nitrosocarbaryl

  • Molecular FormulaC12H10N2O3
  • Average mass230.219 Da
  • Monoisotopic mass230.069138 Da
  • ChemSpider ID21964

More details:






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

N-Nitrosocarbaryl
1-Naphthalenyl N-methyl-N-nitrosocarbamate
1-Naphthyl methyl(nitroso)carbamate [ACD/IUPAC Name]
1-Naphthyl-methyl(nitroso)carbamat [German] [ACD/IUPAC Name]
7090-25-7 [RN]
Carbamic acid, methylnitroso-, 1-naphthalenyl ester (9CI)
Carbamic acid, methylnitroso-, naphthalenyl ester
Carbamic acid, N-methyl-N-nitroso-, 1-naphthalenyl ester [ACD/Index Name]
Méthyl(nitroso)carbamate de 1-naphtyle [French] [ACD/IUPAC Name]
Naphthalenyl methylnitrosocarbamate
More...

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

C0719MRF0L [DBID]
BRN 1980650 [DBID]
CCRIS 1217 [DBID]
UNII:C0719MRF0L [DBID]
UNII-C0719MRF0L [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 352.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.7±3.0 kJ/mol
Flash Point: 166.7±23.2 °C
Index of Refraction: 1.595
Molar Refractivity: 62.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.85
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 59.88
ACD/KOC (pH 5.5): 651.31
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 59.88
ACD/KOC (pH 7.4): 651.31
Polar Surface Area: 59 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 47.7±7.0 dyne/cm
Molar Volume: 184.5±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) =  3.12
    Log Kow (Exper. database match) =  2.85
       Exper. Ref:  Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-006  (Modified Grain method)
    Subcooled liquid VP: 2.54E-005 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):  111.7
       log Kow used: 2.85 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55.298 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.88E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.397E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (exp database)
  Log Kaw used:  -7.800  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.650
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6379
   Biowin2 (Non-Linear Model)     :   0.4352
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6904  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5156  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0852
   Biowin6 (MITI Non-Linear Model):   0.0370
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0885
 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):  0.00339 Pa (2.54E-005 mm Hg)
  Log Koa (Koawin est  ): 10.650
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000886 
       Octanol/air (Koa) model:  0.011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.031 
       Mackay model           :  0.0662 
       Octanol/air (Koa) model:  0.467 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.5417 E-12 cm3/molecule-sec
      Half-Life =     0.454 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.452 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0486 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  737.1
      Log Koc:  2.868 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.222E-003  L/mol-sec
  Kb Half-Life at pH 8:      17.968  years  
  Kb Half-Life at pH 7:     179.677  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.494 (BCF = 31.22)
       log Kow used: 2.85 (expkow database)

 Volatilization from Water:
    Henry LC:  3.88E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.29E+006  hours   (9.54E+004 days)
    Half-Life from Model Lake : 2.498E+007  hours   (1.041E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       0.00311         10.9         1000       
   Water     13.6            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  0.223           8.1e+003     0          
     Persistence Time: 1.74e+003 hr




                    

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