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ChemSpider 2D Image | Butyl [(2-nitrophenyl)sulfanyl]acetate | C12H15NO4S

Butyl [(2-nitrophenyl)sulfanyl]acetate

  • Molecular FormulaC12H15NO4S
  • Average mass269.317 Da
  • Monoisotopic mass269.072174 Da
  • ChemSpider ID3670612

More details:

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

[(2-Nitrophényl)sulfanyl]acétate de butyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[(2-nitrophenyl)thio]-, butyl ester [ACD/Index Name]
Butyl [(2-nitrophenyl)sulfanyl]acetate [ACD/IUPAC Name]
Butyl-[(2-nitrophenyl)sulfanyl]acetat [German] [ACD/IUPAC Name]
butyl 2-[(2-nitrophenyl)sulfanyl]acetate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 371.3±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.8±3.0 kJ/mol
Flash Point: 178.3±23.7 °C
Index of Refraction: 1.560
Molar Refractivity: 70.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 151.80
ACD/KOC (pH 5.5): 1267.56
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 151.80
ACD/KOC (pH 7.4): 1267.56
Polar Surface Area: 97 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 50.0±5.0 dyne/cm
Molar Volume: 217.7±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.65E-006  (Modified Grain method)
    Subcooled liquid VP: 4.11E-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):  8.92
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5858 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.45E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.450E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -6.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.281
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5969
   Biowin2 (Non-Linear Model)     :   0.9308
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8730  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8488  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2980
   Biowin6 (MITI Non-Linear Model):   0.0479
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1188
 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):  0.00548 Pa (4.11E-005 mm Hg)
  Log Koa (Koawin est  ): 10.281
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000547 
       Octanol/air (Koa) model:  0.00469 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0194 
       Mackay model           :  0.042 
       Octanol/air (Koa) model:  0.273 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3968 E-12 cm3/molecule-sec
      Half-Life =     1.274 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.286 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0307 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1908
      Log Koc:  3.281 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.347E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.956  days   
  Kb Half-Life at pH 7:      59.564  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.938 (BCF = 86.61)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  3.45E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.785E+005  hours   (1.16E+004 days)
    Half-Life from Model Lake : 3.038E+006  hours   (1.266E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       0.0593          30.6         1000       
   Water     16.4            360          1000       
   Soil      82.9            720          1000       
   Sediment  0.633           3.24e+003    0          
     Persistence Time: 770 hr

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