ChemSpider 2D Image | methyl 4-[(3-methoxy-3-oxopropyl)thio]-3-nitrobenzoate | C12H13NO6S

methyl 4-[(3-methoxy-3-oxopropyl)thio]-3-nitrobenzoate

  • Molecular FormulaC12H13NO6S
  • Average mass299.300 Da
  • Monoisotopic mass299.046356 Da
  • ChemSpider ID631073

More details:

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

300567-24-2 [RN]
4-(2-METHOXYCARBONYL-ETHYLSULFANYL)-3-NITRO-BENZOIC ACID METHYL ESTER
4-[(3-Méthoxy-3-oxopropyl)sulfanyl]-3-nitrobenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(3-methoxy-3-oxopropyl)thio]-3-nitro-, methyl ester [ACD/Index Name]
Methyl 4-[(3-methoxy-3-oxopropyl)sulfanyl]-3-nitrobenzoate [ACD/IUPAC Name]
methyl 4-[(3-methoxy-3-oxopropyl)thio]-3-nitrobenzoate
Methyl-4-[(3-methoxy-3-oxopropyl)sulfanyl]-3-nitrobenzoat [German] [ACD/IUPAC Name]
MFCD00703854 [MDL number]
methyl 3-[4-(methoxycarbonyl)-2-nitrophenylthio]propanoate
methyl 4-((3-methoxy-3-oxopropyl)thio)-3-nitrobenzoate

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

ZINC00127396 [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: 434.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 216.6±28.7 °C
Index of Refraction: 1.570
Molar Refractivity: 72.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.96
ACD/KOC (pH 5.5): 522.05
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 43.96
ACD/KOC (pH 7.4): 522.05
Polar Surface Area: 124 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 56.0±5.0 dyne/cm
Molar Volume: 220.4±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-006  (Modified Grain method)
    Subcooled liquid VP: 2.45E-005 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):  57.21
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  110.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-011  atm-m3/mole
   Group Method:   2.94E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.817E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -9.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6484
   Biowin2 (Non-Linear Model)     :   0.9880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6486  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7655  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4459
   Biowin6 (MITI Non-Linear Model):   0.0857
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5723
 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):  0.00327 Pa (2.45E-005 mm Hg)
  Log Koa (Koawin est  ): 11.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000918 
       Octanol/air (Koa) model:  0.0908 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0321 
       Mackay model           :  0.0684 
       Octanol/air (Koa) model:  0.879 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.2569 E-12 cm3/molecule-sec
      Half-Life =     1.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.514 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0503 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  262.9
      Log Koc:  2.420 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.763E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.550  days   
  Kb Half-Life at pH 7:      45.502  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.054 (BCF = 11.33)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.445E+008  hours   (1.436E+007 days)
    Half-Life from Model Lake : 3.758E+009  hours   (1.566E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       2.67e-005       25           1000       
   Water     18.6            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 1.56e+003 hr

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