ChemSpider 2D Image | Methyl [(4-nitrobenzyl)sulfanyl]acetate | C10H11NO4S

Methyl [(4-nitrobenzyl)sulfanyl]acetate

  • Molecular FormulaC10H11NO4S
  • Average mass241.264 Da
  • Monoisotopic mass241.040878 Da
  • ChemSpider ID212555

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

(4-nitro-benzylsulfanyl)-acetic acid methyl ester
[(4-Nitrobenzyl)sulfanyl]acétate de méthyle [French] [ACD/IUPAC Name]
6625-36-1 [RN]
Acetic acid, 2-[[(4-nitrophenyl)methyl]thio]-, methyl ester [ACD/Index Name]
Methyl [(4-nitrobenzyl)sulfanyl]acetate [ACD/IUPAC Name]
Methyl 2-[[(4-nitrophenyl)methyl]thio]acetate
Methyl-[(4-nitrobenzyl)sulfanyl]acetat [German] [ACD/IUPAC Name]
5629-32-3 [RN]
74399-96-5 [RN]
AC1L6AXF
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0948/0044410 [DBID]
BAS 00288578 [DBID]
NSC52411 [DBID]
ZINC00225949 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 369.7±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.7±3.0 kJ/mol
    Flash Point: 177.4±23.7 °C
    Index of Refraction: 1.580
    Molar Refractivity: 61.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.36
    ACD/LogD (pH 5.5): 2.56
    ACD/BCF (pH 5.5): 51.88
    ACD/KOC (pH 5.5): 587.81
    ACD/LogD (pH 7.4): 2.56
    ACD/BCF (pH 7.4): 51.88
    ACD/KOC (pH 7.4): 587.81
    Polar Surface Area: 97 Å2
    Polarizability: 24.3±0.5 10-24cm3
    Surface Tension: 51.5±3.0 dyne/cm
    Molar Volume: 184.6±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000147 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):  217.1
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  125.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.96E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.822E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -7.613  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.603
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5018
   Biowin2 (Non-Linear Model)     :   0.7602
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6366  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6202  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1775
   Biowin6 (MITI Non-Linear Model):   0.0268
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3512
 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):  0.0196 Pa (0.000147 mm Hg)
  Log Koa (Koawin est  ): 9.603
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000153 
       Octanol/air (Koa) model:  0.000984 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0055 
       Mackay model           :  0.0121 
       Octanol/air (Koa) model:  0.073 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.0667 E-12 cm3/molecule-sec
      Half-Life =     0.886 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.637 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0088 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  549.5
      Log Koc:  2.740 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.680E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.774  days   
  Kb Half-Life at pH 7:      47.740  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.829 (BCF = 6.739)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  5.96E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.526E+006  hours   (6.358E+004 days)
    Half-Life from Model Lake : 1.665E+007  hours   (6.936E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       0.00575         21.3         1000       
   Water     23.3            900          1000       
   Soil      76.6            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 1.41e+003 hr

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