ChemSpider 2D Image | Isopropyl 2-[(4-chlorobenzoyl)amino]-5-(diethylcarbamoyl)-4-methyl-3-thiophenecarboxylate | C21H25ClN2O4S

Isopropyl 2-[(4-chlorobenzoyl)amino]-5-(diethylcarbamoyl)-4-methyl-3-thiophenecarboxylate

  • Molecular FormulaC21H25ClN2O4S
  • Average mass436.952 Da
  • Monoisotopic mass436.122345 Da
  • ChemSpider ID1027079

More details:






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

2-[(4-Chlorobenzoyl)amino]-5-(diéthylcarbamoyl)-4-méthyl-3-thiophènecarboxylate d'isopropyle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 2-[(4-chlorobenzoyl)amino]-5-[(diethylamino)carbonyl]-4-methyl-, 1-methylethyl ester [ACD/Index Name]
Isopropyl 2-[(4-chlorobenzoyl)amino]-5-(diethylcarbamoyl)-4-methyl-3-thiophenecarboxylate [ACD/IUPAC Name]
Isopropyl 2-[(4-chlorobenzoyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
Isopropyl-2-[(4-chlorbenzoyl)amino]-5-(diethylcarbamoyl)-4-methyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
propan-2-yl 2-[(4-chlorobenzoyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
2-(4-Chloro-benzoylamino)-5-diethylcarbamoyl-4-methyl-thiophene-3-carboxylic acid isopropyl ester
353474-33-6 [RN]
AC1LOG5Q
AC1Q2YRS
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11986081 [DBID]
ZINC00995131 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 538.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.6±3.0 kJ/mol
Flash Point: 279.7±30.1 °C
Index of Refraction: 1.596
Molar Refractivity: 117.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.36
ACD/LogD (pH 5.5): 5.27
ACD/BCF (pH 5.5): 5937.02
ACD/KOC (pH 5.5): 17486.87
ACD/LogD (pH 7.4): 5.27
ACD/BCF (pH 7.4): 5936.88
ACD/KOC (pH 7.4): 17486.46
Polar Surface Area: 104 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 345.6±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-013  (Modified Grain method)
    Subcooled liquid VP: 1.07E-010 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):  0.4913
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.48529 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.733E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -11.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.026
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0063
   Biowin2 (Non-Linear Model)     :   0.9921
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9839  (months      )
   Biowin4 (Primary Survey Model) :   3.6233  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1395
   Biowin6 (MITI Non-Linear Model):   0.0114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7157
 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):  1.43E-008 Pa (1.07E-010 mm Hg)
  Log Koa (Koawin est  ): 16.026
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  210 
       Octanol/air (Koa) model:  2.61E+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 =  56.4029 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.276 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    :  1470
      Log Koc:  3.167 

 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 = 2.514 (BCF = 326.2)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  3.41E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.589E+010  hours   (1.495E+009 days)
    Half-Life from Model Lake : 3.915E+011  hours   (1.631E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       0.00222         4.55         1000       
   Water     8.35            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  3.78            1.3e+004     0          
     Persistence Time: 2.93e+003 hr




                    

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