ChemSpider 2D Image | 2-[(5-Benzyl-3-carbamoyl-4-methyl-2-thienyl)carbamoyl]benzoic acid | C21H18N2O4S

2-[(5-Benzyl-3-carbamoyl-4-methyl-2-thienyl)carbamoyl]benzoic acid

  • Molecular FormulaC21H18N2O4S
  • Average mass394.444 Da
  • Monoisotopic mass394.098724 Da
  • ChemSpider ID877172

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

2-[(5-Benzyl-3-carbamoyl-4-methyl-2-thienyl)carbamoyl]benzoesäure [German] [ACD/IUPAC Name]
2-[(5-Benzyl-3-carbamoyl-4-methyl-2-thienyl)carbamoyl]benzoic acid [ACD/IUPAC Name]
Acide 2-[(5-benzyl-3-carbamoyl-4-méthyl-2-thiényl)carbamoyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[[3-(aminocarbonyl)-4-methyl-5-(phenylmethyl)-2-thienyl]amino]carbonyl]- [ACD/Index Name]
2-({[3-(aminocarbonyl)-5-benzyl-4-methyl-2-thienyl]amino}carbonyl)benzoic acid
2-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamoyl]benzoic acid
2-{N-[3-carbamoyl-4-methyl-5-benzyl-2-thienyl]carbamoyl}benzoic acid
314281-77-1 [RN]
AC1LKCRD
AGN-PC-0JZEW7
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/12242309 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 509.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.1±3.0 kJ/mol
    Flash Point: 261.8±30.1 °C
    Index of Refraction: 1.693
    Molar Refractivity: 109.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.26
    ACD/LogD (pH 5.5): 1.97
    ACD/BCF (pH 5.5): 5.56
    ACD/KOC (pH 5.5): 28.63
    ACD/LogD (pH 7.4): 1.04
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.35
    Polar Surface Area: 138 Å2
    Polarizability: 43.3±0.5 10-24cm3
    Surface Tension: 67.3±3.0 dyne/cm
    Molar Volume: 284.7±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  685.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57E-016  (Modified Grain method)
    Subcooled liquid VP: 4.09E-013 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):  2.757
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8814 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.56E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.721E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -16.456  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.066
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3943
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1793  (months      )
   Biowin4 (Primary Survey Model) :   3.5651  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2286
   Biowin6 (MITI Non-Linear Model):   0.0329
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1683
 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):  5.45E-011 Pa (4.09E-013 mm Hg)
  Log Koa (Koawin est  ): 20.066
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.5E+004 
       Octanol/air (Koa) model:  2.86E+007 
   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 = 177.4328 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.723 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    :  644.9
      Log Koc:  2.810 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  8.56E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.358E+015  hours   (5.66E+013 days)
    Half-Life from Model Lake : 1.482E+016  hours   (6.175E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       2e-005          1.45         1000       
   Water     9.02            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  1.02            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

    Click to predict properties on the Chemicalize site


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