ChemSpider 2D Image | Methyl 5-chloro-3'-fluoro-4'-{(1R)-1-[({1-[(trifluoroacetyl)amino]cyclopropyl}carbonyl)amino]ethyl}-2-biphenylcarboxylate | C22H19ClF4N2O4

Methyl 5-chloro-3'-fluoro-4'-{(1R)-1-[({1-[(trifluoroacetyl)amino]cyclopropyl}carbonyl)amino]ethyl}-2-biphenylcarboxylate

  • Molecular FormulaC22H19ClF4N2O4
  • Average mass486.844 Da
  • Monoisotopic mass486.096954 Da
  • ChemSpider ID8303622

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

[1,1'-Biphenyl]-2-carboxylic acid, 5-chloro-3'-fluoro-4'-[(1R)-1-[[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropyl]carbonyl]amino]ethyl]-, methyl ester [ACD/Index Name]
5-Chloro-3'-fluoro-4'-{(1R)-1-[({1-[(2,2,2-trifluoroacétyl)amino]cyclopropyl}carbonyl)amino]éthyl}-2-biphénylcarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-chloro-3'-fluoro-4'-{(1R)-1-[({1-[(trifluoroacetyl)amino]cyclopropyl}carbonyl)amino]ethyl}-2-biphenylcarboxylate [ACD/IUPAC Name]
methyl 5-chloro-3'-fluoro-4'-{(1R)-1-[({1-[(trifluoroacetyl)amino]cyclopropyl}carbonyl)amino]ethyl}biphenyl-2-carboxylate
Methyl-5-chlor-3'-fluor-4'-{(1R)-1-[({1-[(trifluoracetyl)amino]cyclopropyl}carbonyl)amino]ethyl}-2-biphenylcarboxylat [German] [ACD/IUPAC Name]
5-chloro-3'-fluoro-4'-((R)-1-{[1-(2,2,2-trifluoro-acetylamino)-cyclopropanecarbonyl]-amino}-ethyl)-biphenyl-2-carboxylic acid methyl ester
CHEMBL391491
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL391491/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 641.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.6±3.0 kJ/mol
Flash Point: 341.4±31.5 °C
Index of Refraction: 1.569
Molar Refractivity: 110.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 326.45
ACD/KOC (pH 5.5): 2192.60
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 318.64
ACD/KOC (pH 7.4): 2140.10
Polar Surface Area: 85 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 50.7±5.0 dyne/cm
Molar Volume: 337.2±5.0 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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.21E-014  (Modified Grain method)
    Subcooled liquid VP: 2.8E-011 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):  0.2456
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.723 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.27E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.620E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -11.527  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.687
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5865
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8165  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2054  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0839
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8030
 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):  3.73E-009 Pa (2.8E-011 mm Hg)
  Log Koa (Koawin est  ): 15.687
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  804 
       Octanol/air (Koa) model:  1.19E+003 
   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 =  12.8442 E-12 cm3/molecule-sec
      Half-Life =     0.833 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.993 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    :  8.335E+004
      Log Koc:  4.921 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.276E-001  L/mol-sec
  Kb Half-Life at pH 8:      62.876  days   
  Kb Half-Life at pH 7:       1.721  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.500 (BCF = 316)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  7.27E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.777E+010  hours   (7.404E+008 days)
    Half-Life from Model Lake : 1.938E+011  hours   (8.077E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       0.00645         20           1000       
   Water     3.99            4.32e+003    1000       
   Soil      93.4            8.64e+003    1000       
   Sediment  2.6             3.89e+004    0          
     Persistence Time: 7.99e+003 hr

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