ChemSpider 2D Image | 2-[(4-Isopropylphenyl)amino]-2-oxoethyl (2-chloro-6-fluorophenyl)acetate | C19H19ClFNO3

2-[(4-Isopropylphenyl)amino]-2-oxoethyl (2-chloro-6-fluorophenyl)acetate

  • Molecular FormulaC19H19ClFNO3
  • Average mass363.810 Da
  • Monoisotopic mass363.103760 Da
  • ChemSpider ID1801100

More details:

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

(2-Chloro-6-fluorophényl)acétate de 2-[(4-isopropylphényl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]
2-[(4-Isopropylphenyl)amino]-2-oxoethyl (2-chloro-6-fluorophenyl)acetate [ACD/IUPAC Name]
2-[(4-Isopropylphenyl)amino]-2-oxoethyl-(2-chlor-6-fluorphenyl)acetat [German] [ACD/IUPAC Name]
Benzeneacetic acid, 2-chloro-6-fluoro-, 2-[[4-(1-methylethyl)phenyl]amino]-2-oxoethyl ester [ACD/Index Name]
[(4-ISOPROPYLPHENYL)CARBAMOYL]METHYL 2-(2-CHLORO-6-FLUOROPHENYL)ACETATE
{[4-(PROPAN-2-YL)PHENYL]CARBAMOYL}METHYL 2-(2-CHLORO-6-FLUOROPHENYL)ACETATE

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

ZINC03296390 [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: 513.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.5±3.0 kJ/mol
Flash Point: 264.5±30.1 °C
Index of Refraction: 1.580
Molar Refractivity: 95.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 888.56
ACD/KOC (pH 5.5): 4490.22
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 888.57
ACD/KOC (pH 7.4): 4490.28
Polar Surface Area: 55 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 285.9±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) =  5.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.05E-010  (Modified Grain method)
    Subcooled liquid VP: 7.24E-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):  0.2047
       log Kow used: 5.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.59876 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.116E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.15  (KowWin est)
  Log Kaw used:  -9.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.389
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0756
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7179  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4683  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1660
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9665
 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):  9.65E-006 Pa (7.24E-008 mm Hg)
  Log Koa (Koawin est  ): 14.389
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.311 
       Octanol/air (Koa) model:  60.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.918 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.3986 E-12 cm3/molecule-sec
      Half-Life =     0.524 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.292 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.082E+004
      Log Koc:  4.034 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.980E-001  L/mol-sec
  Kb Half-Life at pH 8:      16.110  days   
  Kb Half-Life at pH 7:     161.095  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.265 (BCF = 1840)
       log Kow used: 5.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.92E+007  hours   (3.3E+006 days)
    Half-Life from Model Lake :  8.64E+008  hours   (3.6E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              81.93  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.22  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       0.00034         12.6         1000       
   Water     2.64            4.32e+003    1000       
   Soil      79.6            8.64e+003    1000       
   Sediment  17.8            3.89e+004    0          
     Persistence Time: 9.86e+003 hr

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