ChemSpider 2D Image | Methyl 2-{[4-(difluoromethoxy)benzoyl]amino}-4-phenyl-3-thiophenecarboxylate | C20H15F2NO4S

Methyl 2-{[4-(difluoromethoxy)benzoyl]amino}-4-phenyl-3-thiophenecarboxylate

  • Molecular FormulaC20H15F2NO4S
  • Average mass403.399 Da
  • Monoisotopic mass403.068970 Da
  • ChemSpider ID1005909

More details:

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

2-{[4-(Difluorométhoxy)benzoyl]amino}-4-phényl-3-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 2-[[4-(difluoromethoxy)benzoyl]amino]-4-phenyl-, methyl ester [ACD/Index Name]
Methyl 2-{[4-(difluoromethoxy)benzoyl]amino}-4-phenyl-3-thiophenecarboxylate [ACD/IUPAC Name]
Methyl 2-{[4-(difluoromethoxy)benzoyl]amino}-4-phenylthiophene-3-carboxylate
Methyl-2-{[4-(difluormethoxy)benzoyl]amino}-4-phenyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
methyl 2-({[4-(difluoromethoxy)phenyl]carbonyl}amino)-4-phenylthiophene-3-carboxylate
methyl 2-(4-(difluoromethoxy)benzamido)-4-phenylthiophene-3-carboxylate
methyl 2-{[4-(difluoromethoxy)phenyl]carbonylamino}-4-phenylthiophene-3-carboxylate

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

ZINC00952963 [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: 467.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.0±3.0 kJ/mol
Flash Point: 236.6±28.7 °C
Index of Refraction: 1.609
Molar Refractivity: 102.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.78
ACD/LogD (pH 5.5): 4.64
ACD/BCF (pH 5.5): 1966.35
ACD/KOC (pH 5.5): 7928.65
ACD/LogD (pH 7.4): 4.64
ACD/BCF (pH 7.4): 1966.32
ACD/KOC (pH 7.4): 7928.52
Polar Surface Area: 93 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 296.2±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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.32E-012  (Modified Grain method)
    Subcooled liquid VP: 1.39E-009 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):  0.3735
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15679 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.69E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.040E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -11.503  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.063
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1998
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3576  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7821  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2443
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3635
 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):  1.85E-007 Pa (1.39E-009 mm Hg)
  Log Koa (Koawin est  ): 16.063
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.2 
       Octanol/air (Koa) model:  2.84E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.0949 E-12 cm3/molecule-sec
      Half-Life =     0.410 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.919 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7370
      Log Koc:  3.867 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.810 (BCF = 645.3)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  7.69E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.529E+010  hours   (6.372E+008 days)
    Half-Life from Model Lake : 1.668E+011  hours   (6.951E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       0.000521        9.84         1000       
   Water     9.85            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  8.47            8.1e+003     0          
     Persistence Time: 2.01e+003 hr

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