ChemSpider 2D Image | 2-{[(3-Methylphenoxy)carbonyl]amino}ethyl (4-chlorophenyl)hydroxycarbamate | C17H17ClN2O5

2-{[(3-Methylphenoxy)carbonyl]amino}ethyl (4-chlorophenyl)hydroxycarbamate

  • Molecular FormulaC17H17ClN2O5
  • Average mass364.780 Da
  • Monoisotopic mass364.082611 Da
  • ChemSpider ID1636888

More details:

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

(4-Chlorophényl)hydroxycarbamate de 2-{[(3-méthylphénoxy)carbonyl]amino}éthyle [French] [ACD/IUPAC Name]
2-{[(3-Methylphenoxy)carbonyl]amino}ethyl (4-chlorophenyl)hydroxycarbamate [ACD/IUPAC Name]
2-{[(3-Methylphenoxy)carbonyl]amino}ethyl-(4-chlorphenyl)hydroxycarbamat [German] [ACD/IUPAC Name]
2-{[(3-methylphenoxy)carbonyl]amino}ethyl (4-chlorophenyl)hydroxycarbamate (non-preferred name)
3-METHYLPHENYL N-(2-{[(4-CHLOROPHENYL)(HYDROXY)CARBAMOYL]OXY}ETHYL)CARBAMATE

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

BIM-0006589.P001 [DBID]
CBMicro_006427 [DBID]
MLS000595194 [DBID]
SMR000184935 [DBID]
ZINC02836049 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.620
Molar Refractivity: 92.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 141.56
ACD/KOC (pH 5.5): 1202.88
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 85.82
ACD/KOC (pH 7.4): 729.24
Polar Surface Area: 88 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 58.1±3.0 dyne/cm
Molar Volume: 264.0±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-012  (Modified Grain method)
    Subcooled liquid VP: 1.24E-010 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):  2.219
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7362 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.067E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -10.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.833
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5257
   Biowin2 (Non-Linear Model)     :   0.0691
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0649  (months      )
   Biowin4 (Primary Survey Model) :   3.2812  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2044
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6494
 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):  1.65E-008 Pa (1.24E-010 mm Hg)
  Log Koa (Koawin est  ): 14.833
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  181 
       Octanol/air (Koa) model:  167 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.8415 E-12 cm3/molecule-sec
      Half-Life =     0.414 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.967 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1123
      Log Koc:  3.050 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.131E+001  L/mol-sec
  Kb Half-Life at pH 8:      17.017  hours  
  Kb Half-Life at pH 7:       7.091  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.326 (BCF = 211.9)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.654E+009  hours   (1.523E+008 days)
    Half-Life from Model Lake : 3.987E+010  hours   (1.661E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       0.0123          9.93         1000       
   Water     8.82            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.23            1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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