ChemSpider 2D Image | Isopropyl 4-carbamoyl-3-methyl-5-[(3-methyl-4-nitrobenzoyl)amino]-2-thiophenecarboxylate | C18H19N3O6S

Isopropyl 4-carbamoyl-3-methyl-5-[(3-methyl-4-nitrobenzoyl)amino]-2-thiophenecarboxylate

  • Molecular FormulaC18H19N3O6S
  • Average mass405.425 Da
  • Monoisotopic mass405.099457 Da
  • ChemSpider ID1618695

More details:

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

2-Thiophenecarboxylic acid, 4-(aminocarbonyl)-3-methyl-5-[(3-methyl-4-nitrobenzoyl)amino]-, 1-methylethyl ester [ACD/Index Name]
4-Carbamoyl-3-méthyl-5-[(3-méthyl-4-nitrobenzoyl)amino]-2-thiophènecarboxylate d'isopropyle [French] [ACD/IUPAC Name]
Isopropyl 4-carbamoyl-3-methyl-5-[(3-methyl-4-nitrobenzoyl)amino]-2-thiophenecarboxylate [ACD/IUPAC Name]
Isopropyl 4-carbamoyl-3-methyl-5-[(3-methyl-4-nitrobenzoyl)amino]thiophene-2-carboxylate
Isopropyl-4-carbamoyl-3-methyl-5-[(3-methyl-4-nitrobenzoyl)amino]-2-thiophencarboxylat [German] [ACD/IUPAC Name]
propan-2-yl 4-carbamoyl-3-methyl-5-[(3-methyl-4-nitrobenzoyl)amino]thiophene-2-carboxylate
352684-61-8 [RN]
4-Carbamoyl-3-methyl-5-(3-methyl-4-nitro-benzoylamino)-thiophene-2-carboxylic acid isopropyl ester
AC1M281A
AGN-PC-0KCXDQ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0045770.P001 [DBID]
CBMicro_045881 [DBID]
ZINC02739755 [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: 493.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.1±3.0 kJ/mol
    Flash Point: 252.4±28.7 °C
    Index of Refraction: 1.641
    Molar Refractivity: 105.3±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.08
    ACD/LogD (pH 5.5): 3.68
    ACD/BCF (pH 5.5): 370.14
    ACD/KOC (pH 5.5): 2399.08
    ACD/LogD (pH 7.4): 3.68
    ACD/BCF (pH 7.4): 370.03
    ACD/KOC (pH 7.4): 2398.31
    Polar Surface Area: 173 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 61.2±3.0 dyne/cm
    Molar Volume: 292.2±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-014  (Modified Grain method)
    Subcooled liquid VP: 6.53E-012 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):  3.694
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.876 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.516E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -15.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.936
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9533
   Biowin2 (Non-Linear Model)     :   0.9953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0157  (months      )
   Biowin4 (Primary Survey Model) :   3.6572  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0269
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6967
 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):  8.71E-010 Pa (6.53E-012 mm Hg)
  Log Koa (Koawin est  ): 17.936
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.45E+003 
       Octanol/air (Koa) model:  2.12E+005 
   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 =  34.5634 E-12 cm3/molecule-sec
      Half-Life =     0.309 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.714 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    :  269.2
      Log Koc:  2.430 

 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 = 1.549 (BCF = 35.44)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.995E+013  hours   (2.081E+012 days)
    Half-Life from Model Lake : 5.449E+014  hours   (2.271E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       3.28e-005       7.43         1000       
   Water     11.1            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.231           1.3e+004     0          
     Persistence Time: 2.64e+003 hr

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