ChemSpider 2D Image | Methyl [methyl(2-nitro-4-propoxyphenyl)carbamothioyl]carbamate | C13H17N3O5S

Methyl [methyl(2-nitro-4-propoxyphenyl)carbamothioyl]carbamate

  • Molecular FormulaC13H17N3O5S
  • Average mass327.356 Da
  • Monoisotopic mass327.088898 Da
  • ChemSpider ID2297974

More details:

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

[Méthyl(2-nitro-4-propoxyphényl)carbamothioyl]carbamate de méthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[[methyl(2-nitro-4-propoxyphenyl)amino]thioxomethyl]-, methyl ester [ACD/Index Name]
Methyl [methyl(2-nitro-4-propoxyphenyl)carbamothioyl]carbamate [ACD/IUPAC Name]
Methyl-[methyl(2-nitro-4-propoxyphenyl)carbamothioyl]carbamat [German] [ACD/IUPAC Name]
63473-52-9 [RN]
CARBAMIC ACID, ((METHYL(2-NITRO-4-PROPOXYPHENYL)AMINO)THIOXOMETHYL)-, METHYL EST
CARBAMIC ACID,[[METHYL(2-NITRO-4-PROPOXYPHENYL)AMINO]THIOXOMETHYL]-, METHYL ESTER (9CI)
Methyl N-[methyl-(2-nitro-4-propoxyphenyl)carbamothioyl]carbamate

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

SCH-23154 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.605
Molar Refractivity: 85.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 13.81
ACD/KOC (pH 5.5): 221.92
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 1.83
ACD/KOC (pH 7.4): 29.32
Polar Surface Area: 129 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 57.8±3.0 dyne/cm
Molar Volume: 246.6±3.0 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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-008  (Modified Grain method)
    Subcooled liquid VP: 1.23E-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):  9.956
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15728 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.242E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -8.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.094
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7083
   Biowin2 (Non-Linear Model)     :   0.8582
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1471  (months      )
   Biowin4 (Primary Survey Model) :   3.7432  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0462
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2409
 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):  0.000164 Pa (1.23E-006 mm Hg)
  Log Koa (Koawin est  ): 11.094
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0183 
       Octanol/air (Koa) model:  0.0305 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.398 
       Mackay model           :  0.594 
       Octanol/air (Koa) model:  0.709 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.9055 E-12 cm3/molecule-sec
      Half-Life =     0.346 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.153 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.496 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  71.18
      Log Koc:  1.852 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.590 (BCF = 38.9)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.757E+006  hours   (2.399E+005 days)
    Half-Life from Model Lake : 6.281E+007  hours   (2.617E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       0.00176         8.31         1000       
   Water     10.9            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.254           1.3e+004     0          
     Persistence Time: 2.65e+003 hr

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