ChemSpider 2D Image | Ethyl 2-{[3,4-bis(nitrooxy)butyl]disulfanyl}benzoate | C13H16N2O8S2

Ethyl 2-{[3,4-bis(nitrooxy)butyl]disulfanyl}benzoate

  • Molecular FormulaC13H16N2O8S2
  • Average mass392.405 Da
  • Monoisotopic mass392.034790 Da
  • ChemSpider ID9444372

More details:

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

2-{[3,4-Bis(nitrooxy)butyl]disulfanyl}benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[3,4-bis(nitrooxy)butyl]dithio]-, ethyl ester [ACD/Index Name]
Ethyl 2-{[3,4-bis(nitrooxy)butyl]disulfanyl}benzoate [ACD/IUPAC Name]
Ethyl-2-{[3,4-bis(nitrooxy)butyl]disulfanyl}benzoat [German] [ACD/IUPAC 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: 492.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 251.7±28.7 °C
Index of Refraction: 1.595
Molar Refractivity: 92.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 6.02
ACD/LogD (pH 5.5): 5.23
ACD/BCF (pH 5.5): 5531.59
ACD/KOC (pH 5.5): 16623.58
ACD/LogD (pH 7.4): 5.23
ACD/BCF (pH 7.4): 5531.59
ACD/KOC (pH 7.4): 16623.58
Polar Surface Area: 187 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 63.5±5.0 dyne/cm
Molar Volume: 272.4±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.95E-009  (Modified Grain method)
    Subcooled liquid VP: 2.62E-007 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):  0.355
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.26906 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.52E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.011E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -8.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7349
   Biowin2 (Non-Linear Model)     :   0.8200
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4722  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5106  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0688
   Biowin6 (MITI Non-Linear Model):   0.0142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4848
 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):  3.49E-005 Pa (2.62E-007 mm Hg)
  Log Koa (Koawin est  ): 13.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0859 
       Octanol/air (Koa) model:  7.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.756 
       Mackay model           :  0.873 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 240.6625 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.533 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.815 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.579E+004
      Log Koc:  4.198 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.891 (BCF = 778.1)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.52E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.295E+007  hours   (1.373E+006 days)
    Half-Life from Model Lake : 3.594E+008  hours   (1.498E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       0.00116         1.07         1000       
   Water     9.67            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  10.4            8.1e+003     0          
     Persistence Time: 2.01e+003 hr

Click to predict properties on the Chemicalize site


Advertisement