ChemSpider 2D Image | Isopropyl 2-{4-[(2-chlorophenyl)carbamoyl]phenoxy}propanoate | C19H20ClNO4

Isopropyl 2-{4-[(2-chlorophenyl)carbamoyl]phenoxy}propanoate

  • Molecular FormulaC19H20ClNO4
  • Average mass361.819 Da
  • Monoisotopic mass361.108093 Da
  • ChemSpider ID4254387

More details:

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

2-{4-[(2-Chlorophényl)carbamoyl]phénoxy}propanoate d'isopropyle [French] [ACD/IUPAC Name]
Isopropyl 2-{4-[(2-chlorophenyl)carbamoyl]phenoxy}propanoate [ACD/IUPAC Name]
Isopropyl-2-{4-[(2-chlorphenyl)carbamoyl]phenoxy}propanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2-[4-[[(2-chlorophenyl)amino]carbonyl]phenoxy]-, 1-methylethyl ester [ACD/Index Name]
isopropyl 2-(4-((2-chlorophenyl)carbamoyl)phenoxy)propanoate
PROPAN-2-YL 2-{4-[(2-CHLOROPHENYL)CARBAMOYL]PHENOXY}PROPANOATE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 419.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 207.7±25.9 °C
Index of Refraction: 1.583
Molar Refractivity: 97.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 641.47
ACD/KOC (pH 5.5): 3556.13
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 641.47
ACD/KOC (pH 7.4): 3556.11
Polar Surface Area: 65 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 291.0±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.24E-010  (Modified Grain method)
    Subcooled liquid VP: 4.62E-008 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):  3.436
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.50853 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.261E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -10.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.794
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9091
   Biowin2 (Non-Linear Model)     :   0.9924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2209  (months      )
   Biowin4 (Primary Survey Model) :   3.6719  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2731
   Biowin6 (MITI Non-Linear Model):   0.0651
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1181
 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):  6.16E-006 Pa (4.62E-008 mm Hg)
  Log Koa (Koawin est  ): 13.794
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.487 
       Octanol/air (Koa) model:  15.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.946 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.5025 E-12 cm3/molecule-sec
      Half-Life =     0.351 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.208 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1005
      Log Koc:  3.002 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.991E-002  L/mol-sec
  Kb Half-Life at pH 8:      89.224  days   
  Kb Half-Life at pH 7:       2.443  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.171 (BCF = 148.3)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.278E+008  hours   (2.199E+007 days)
    Half-Life from Model Lake : 5.758E+009  hours   (2.399E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       0.000274        8.42         1000       
   Water     8.84            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.36            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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