ChemSpider 2D Image | Isopropyl 2-(benzoylamino)-4-phenyl-3-thiophenecarboxylate | C21H19NO3S

Isopropyl 2-(benzoylamino)-4-phenyl-3-thiophenecarboxylate

  • Molecular FormulaC21H19NO3S
  • Average mass365.445 Da
  • Monoisotopic mass365.108551 Da
  • ChemSpider ID878474

More details:

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

2-(Benzoylamino)-4-phényl-3-thiophènecarboxylate d'isopropyle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 2-(benzoylamino)-4-phenyl-, 1-methylethyl ester [ACD/Index Name]
Isopropyl 2-(benzoylamino)-4-phenyl-3-thiophenecarboxylate [ACD/IUPAC Name]
Isopropyl 2-(benzoylamino)-4-phenylthiophene-3-carboxylate
Isopropyl-2-(benzoylamino)-4-phenyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
2-Benzoylamino-4-phenyl-thiophene-3-carboxylic acid isopropyl ester
444936-47-4 [RN]
AC1LKGB3
AGN-PC-0JZFVH
AKOS003794619
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15609529 [DBID]
ZINC00679954 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 448.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.6±3.0 kJ/mol
    Flash Point: 224.8±28.7 °C
    Index of Refraction: 1.631
    Molar Refractivity: 104.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.37
    ACD/LogD (pH 5.5): 5.14
    ACD/BCF (pH 5.5): 4745.91
    ACD/KOC (pH 5.5): 14897.12
    ACD/LogD (pH 7.4): 5.14
    ACD/BCF (pH 7.4): 4745.88
    ACD/KOC (pH 7.4): 14897.02
    Polar Surface Area: 84 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 50.6±3.0 dyne/cm
    Molar Volume: 294.4±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) =  5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.9E-012  (Modified Grain method)
    Subcooled liquid VP: 1.64E-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):  0.2538
       log Kow used: 5.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14232 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.79E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.686E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.03  (KowWin est)
  Log Kaw used:  -10.626  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.656
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2141
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5216  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7647  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1358
   Biowin6 (MITI Non-Linear Model):   0.0313
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4983
 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):  2.19E-007 Pa (1.64E-009 mm Hg)
  Log Koa (Koawin est  ): 15.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.7 
       Octanol/air (Koa) model:  1.11E+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 =  16.4984 E-12 cm3/molecule-sec
      Half-Life =     0.648 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.780 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    :  1.035E+004
      Log Koc:  4.015 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.838E-002  L/mol-sec
  Kb Half-Life at pH 8:     282.672  days   
  Kb Half-Life at pH 7:       7.739  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.172 (BCF = 1484)
       log Kow used: 5.03 (estimated)

 Volatilization from Water:
    Henry LC:  5.79E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.933E+009  hours   (8.054E+007 days)
    Half-Life from Model Lake : 2.109E+010  hours   (8.787E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              78.63  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.95  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       0.00292         15.6         1000       
   Water     8.01            900          1000       
   Soil      72.4            1.8e+003     1000       
   Sediment  19.6            8.1e+003     0          
     Persistence Time: 2.26e+003 hr

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