ChemSpider 2D Image | Isopropyl N-benzoyl-N-(3-chloro-4-fluorophenyl)-D-alaninate | C19H19ClFNO3

Isopropyl N-benzoyl-N-(3-chloro-4-fluorophenyl)-D-alaninate

  • Molecular FormulaC19H19ClFNO3
  • Average mass363.810 Da
  • Monoisotopic mass363.103760 Da
  • ChemSpider ID85349
  • defined stereocentres - 1 of 1 defined stereocentres


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

1-Methylethyl N-benzoyl-N-(3-chloro-4-fluorophenyl)-D-alaninate
63782-90-1 [RN]
D-Alanine, N-benzoyl-N-(3-chloro-4-fluorophenyl)-, 1-methylethyl ester [ACD/Index Name]
Isopropyl N-benzoyl-N-(3-chloro-4-fluorophenyl)-D-alaninate [ACD/IUPAC Name]
Isopropyl-N-benzoyl-N-(3-chlor-4-fluorphenyl)-D-alaninat [German] [ACD/IUPAC Name]
N-Benzoyl-N-(3-chloro-4-fluorophényl)-D-alaninate d'isopropyle [French] [ACD/IUPAC Name]
propan-2-yl N-benzoyl-N-(3-chloro-4-fluorophenyl)-D-alaninate
( )-Flamprop-isopropyl
(-)-Flamprop-isopropyl
(2R)-2-[(3-chloro-4-fluorophenyl)-(oxo-phenylmethyl)amino]propanoic acid isopropyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

45497_RIEDEL [DBID]
45752_RIEDEL [DBID]
BRN 2899801 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 476.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.0±3.0 kJ/mol
Flash Point: 241.9±28.7 °C
Index of Refraction: 1.572
Molar Refractivity: 95.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.81
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 1040.05
ACD/KOC (pH 5.5): 5025.84
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 1040.06
ACD/KOC (pH 7.4): 5025.84
Polar Surface Area: 47 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 289.8±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) =  4.24
    Log Kow (Exper. database match) =  3.69
       Exper. Ref:  Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.88E-007  (Modified Grain method)
    MP  (exp database):  73 deg C
    VP  (exp database):  6.38E-07 mm Hg at 25 deg C
    Subcooled liquid VP: 1.9E-006 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.606
       log Kow used: 3.69 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  18 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  12 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1994)
     Water Sol (Exper. database match) =  12 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.193 mg/L
    Wat Sol (Exper. database match) =  18.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  12.00
       Exper. Ref:  TOMLIN,C (1994)
    Wat Sol (Exper. database match) =  12.00
       Exper. Ref:  TOMLIN,C (1997)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-009  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.55E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.151E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (exp database)
  Log Kaw used:  -5.982  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0944
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8896  (months      )
   Biowin4 (Primary Survey Model) :   3.6102  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0893
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0779
 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):  0.000253 Pa (1.9E-006 mm Hg)
  Log Koa (Koawin est  ): 9.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0118 
       Octanol/air (Koa) model:  0.00115 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.3 
       Mackay model           :  0.486 
       Octanol/air (Koa) model:  0.0845 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.7973 E-12 cm3/molecule-sec
      Half-Life =     0.991 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.887 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.393 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3101
      Log Koc:  3.492 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.285E-002  L/mol-sec
  Kb Half-Life at pH 8:     244.164  days   
  Kb Half-Life at pH 7:       6.685  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.141 (BCF = 138.5)
       log Kow used: 3.69 (expkow database)

 Volatilization from Water:
    Henry LC:  2.55E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:  4.38E+004  hours   (1825 days)
    Half-Life from Model Lake : 4.779E+005  hours   (1.991E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       0.101           23.8         1000       
   Water     9.9             1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  1.38            1.3e+004     0          
     Persistence Time: 2.5e+003 hr




                    

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