ChemSpider 2D Image | Methyl 3-nitro-5-[(2-oxotetrahydro-3-thiophenyl)carbamoyl]benzoate | C13H12N2O6S

Methyl 3-nitro-5-[(2-oxotetrahydro-3-thiophenyl)carbamoyl]benzoate

  • Molecular FormulaC13H12N2O6S
  • Average mass324.309 Da
  • Monoisotopic mass324.041595 Da
  • ChemSpider ID2155489

More details:

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

3-Nitro-5-[(2-oxotétrahydro-3-thiophényl)carbamoyl]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-nitro-5-[[(tetrahydro-2-oxo-3-thienyl)amino]carbonyl]-, methyl ester [ACD/Index Name]
Methyl 3-nitro-5-[(2-oxotetrahydro-3-thiophenyl)carbamoyl]benzoate [ACD/IUPAC Name]
methyl 3-nitro-5-[(2-oxotetrahydrothiophen-3-yl)carbamoyl]benzoate
Methyl-3-nitro-5-[(2-oxotetrahydro-3-thiophenyl)carbamoyl]benzoat [German] [ACD/IUPAC Name]
448192-49-2 [RN]
5-Nitro-N-(2-oxo-tetrahydro-thiophen-3-yl)-isophthalamic acid methyl ester
methyl 3-nitro-5-[(2-oxothiolan-3-yl)carbamoyl]benzoate
methyl 3-nitro-5-[N-(2-oxo(3-3,4,5-trihydrothienyl))carbamoyl]benzoate
methyl 3-nitro-5-{[(2-oxotetrahydro-3-thienyl)amino]carbonyl}benzoate

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

AG-690/15431712 [DBID]
BAS 01937025 [DBID]
BIM-0012449.P001 [DBID]
CBMicro_012280 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 548.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.8±3.0 kJ/mol
    Flash Point: 285.7±30.1 °C
    Index of Refraction: 1.627
    Molar Refractivity: 76.9±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.17
    ACD/LogD (pH 5.5): 1.33
    ACD/BCF (pH 5.5): 6.03
    ACD/KOC (pH 5.5): 125.98
    ACD/LogD (pH 7.4): 1.33
    ACD/BCF (pH 7.4): 6.03
    ACD/KOC (pH 7.4): 125.97
    Polar Surface Area: 144 Å2
    Polarizability: 30.5±0.5 10-24cm3
    Surface Tension: 68.8±5.0 dyne/cm
    Molar Volume: 216.8±5.0 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) =  0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.79E-011  (Modified Grain method)
    Subcooled liquid VP: 1.17E-008 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):  1212
       log Kow used: 0.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11492 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.447E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.55  (KowWin est)
  Log Kaw used:  -13.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.852
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6724
   Biowin2 (Non-Linear Model)     :   0.9350
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3989  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7058  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1071
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3404
 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):  1.56E-006 Pa (1.17E-008 mm Hg)
  Log Koa (Koawin est  ): 13.852
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92 
       Octanol/air (Koa) model:  17.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.3115 E-12 cm3/molecule-sec
      Half-Life =     0.618 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.414 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  49.89
      Log Koc:  1.698 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.777E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.032  days   
  Kb Half-Life at pH 7:      10.315  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.642E+011  hours   (3.601E+010 days)
    Half-Life from Model Lake : 9.428E+012  hours   (3.928E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.84e-006       14.8         1000       
   Water     44.1            900          1000       
   Soil      55.8            1.8e+003     1000       
   Sediment  0.0877          8.1e+003     0          
     Persistence Time: 1e+003 hr

    Click to predict properties on the Chemicalize site


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