ChemSpider 2D Image | 2-Oxo-2-[(tetrahydro-2-furanylmethyl)amino]ethyl 4-(methylsulfonyl)-3-nitrobenzoate | C15H18N2O8S

2-Oxo-2-[(tetrahydro-2-furanylmethyl)amino]ethyl 4-(methylsulfonyl)-3-nitrobenzoate

  • Molecular FormulaC15H18N2O8S
  • Average mass386.377 Da
  • Monoisotopic mass386.078400 Da
  • ChemSpider ID3139604

More details:

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

2-Oxo-2-[(tetrahydro-2-furanylmethyl)amino]ethyl 4-(methylsulfonyl)-3-nitrobenzoate [ACD/IUPAC Name]
2-Oxo-2-[(tetrahydro-2-furanylmethyl)amino]ethyl-4-(methylsulfonyl)-3-nitrobenzoat [German] [ACD/IUPAC Name]
4-(Méthylsulfonyl)-3-nitrobenzoate de 2-oxo-2-[(tétrahydro-2-furanylméthyl)amino]éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(methylsulfonyl)-3-nitro-, 2-oxo-2-[[(tetrahydro-2-furanyl)methyl]amino]ethyl ester [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 714.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.4±3.0 kJ/mol
Flash Point: 386.0±32.9 °C
Index of Refraction: 1.556
Molar Refractivity: 88.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: -0.59
ACD/LogD (pH 5.5): 0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 33.97
ACD/LogD (pH 7.4): 0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 33.97
Polar Surface Area: 153 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 53.9±3.0 dyne/cm
Molar Volume: 275.7±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) =  -0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-012  (Modified Grain method)
    Subcooled liquid VP: 4.43E-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):  131.5
       log Kow used: -0.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5105e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.998E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.29  (KowWin est)
  Log Kaw used:  -17.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2955
   Biowin2 (Non-Linear Model)     :   0.1618
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2531  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6066  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0424
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6657
 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):  5.91E-008 Pa (4.43E-010 mm Hg)
  Log Koa (Koawin est  ): 17.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  50.8 
       Octanol/air (Koa) model:  2.7E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.8296 E-12 cm3/molecule-sec
      Half-Life =     0.336 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.032 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    :  92.3
      Log Koc:  1.965 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.134E+002  L/mol-sec
  Kb Half-Life at pH 8:       1.698  hours  
  Kb Half-Life at pH 7:      16.978  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.01E+016  hours   (4.206E+014 days)
    Half-Life from Model Lake : 1.101E+017  hours   (4.589E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.24e-009       8.06         1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 977 hr

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