ChemSpider 2D Image | ethyl2-(2-nitrophenylthio)acetate | C10H11NO4S

ethyl2-(2-nitrophenylthio)acetate

  • Molecular FormulaC10H11NO4S
  • Average mass241.264 Da
  • Monoisotopic mass241.040878 Da
  • ChemSpider ID698421

More details:

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

[(2-Nitrophényl)sulfanyl]acétate d'éthyle [French] [ACD/IUPAC Name]
24290-27-5 [RN]
Acetic acid, 2-[(2-nitrophenyl)thio]-, ethyl ester [ACD/Index Name]
Ethyl [(2-nitrophenyl)sulfanyl]acetate [ACD/IUPAC Name]
Ethyl-[(2-nitrophenyl)sulfanyl]acetat [German] [ACD/IUPAC Name]
ethyl2-(2-nitrophenylthio)acetate
(2-Nitro-phenylsulfanyl)-acetic acid ethyl ester
AC1LGOY6
AKOS002287681
BS-4505
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00303760 [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: 343.9±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.8±3.0 kJ/mol
    Flash Point: 161.8±23.7 °C
    Index of Refraction: 1.575
    Molar Refractivity: 61.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.41
    ACD/LogD (pH 5.5): 2.57
    ACD/BCF (pH 5.5): 52.82
    ACD/KOC (pH 5.5): 595.38
    ACD/LogD (pH 7.4): 2.57
    ACD/BCF (pH 7.4): 52.82
    ACD/KOC (pH 7.4): 595.38
    Polar Surface Area: 97 Å2
    Polarizability: 24.3±0.5 10-24cm3
    Surface Tension: 52.8±5.0 dyne/cm
    Molar Volume: 185.1±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) =  2.44

 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):  88.23
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.944E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -7.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.536
      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)    :   0.2826
   Biowin6 (MITI Non-Linear Model):   0.0458
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3846
 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  ): 9.536
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000153 
       Octanol/air (Koa) model:  0.000843 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0055 
       Mackay model           :  0.0121 
       Octanol/air (Koa) model:  0.0632 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.4912 E-12 cm3/molecule-sec
      Half-Life =     1.948 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.374 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  561
      Log Koc:  2.749 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.587E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.055  days   
  Kb Half-Life at pH 7:      50.545  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.181 (BCF = 15.18)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.64E+005  hours   (1.933E+004 days)
    Half-Life from Model Lake : 5.062E+006  hours   (2.109E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       0.0163          46.8         1000       
   Water     16.7            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  0.123           8.1e+003     0          
     Persistence Time: 1.61e+003 hr

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