ChemSpider 2D Image | MFCD00121550 | C11H12N2O2S

MFCD00121550

  • Molecular FormulaC11H12N2O2S
  • Average mass236.290 Da
  • Monoisotopic mass236.061951 Da
  • ChemSpider ID20266

More details:

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

(1H-Benzimidazol-2-ylsulfanyl)acétate d'éthyle [French] [ACD/IUPAC Name]
(1H-Benzoimidazol-2-ylsulfanyl)-acetic acid ethyl ester
5429-62-9 [RN]
Acetic acid, 2-(1H-benzimidazol-2-ylthio)-, ethyl ester [ACD/Index Name]
Ethyl (1H-benzimidazol-2-ylsulfanyl)acetate [ACD/IUPAC Name]
ethyl (1H-benzimidazol-2-ylthio)acetate
ethyl 2-(1H-1,3-benzodiazol-2-ylsulfanyl)acetate
ethyl 2-(1H-benzimidazol-2-ylsulfanyl)acetate
Ethyl 2-(1H-benzimidazol-2-ylthio)acetate
Ethyl-(1H-benzimidazol-2-ylsulfanyl)acetat [German] [ACD/IUPAC Name]
More...

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

A0906/0042576 [DBID]
BAS 00687449 [DBID]
BRN 0203676 [DBID]
ChemDiv1_000592 [DBID]
EU-0084355 [DBID]
Maybridge1_003523 [DBID]
NSC 14189 [DBID]
NSC14189 [DBID]
ZINC00060651 [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: 407.2±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.9±3.0 kJ/mol
Flash Point: 200.0±29.3 °C
Index of Refraction: 1.636
Molar Refractivity: 64.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 29.58
ACD/KOC (pH 5.5): 380.84
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 33.03
ACD/KOC (pH 7.4): 425.22
Polar Surface Area: 80 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 61.7±5.0 dyne/cm
Molar Volume: 179.7±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.16E-008  (Modified Grain method)
    Subcooled liquid VP: 8.95E-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):  246.8
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  294.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.981E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -8.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.270
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8092
   Biowin2 (Non-Linear Model)     :   0.9766
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8172  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7358  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4850
   Biowin6 (MITI Non-Linear Model):   0.3798
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5986
 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):  0.000119 Pa (8.95E-007 mm Hg)
  Log Koa (Koawin est  ): 11.270
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0251 
       Octanol/air (Koa) model:  0.0457 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.476 
       Mackay model           :  0.668 
       Octanol/air (Koa) model:  0.785 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.9201 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.629 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.572 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  311
      Log Koc:  2.493 

 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 = 1.155 (BCF = 14.28)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.663E+007  hours   (1.109E+006 days)
    Half-Life from Model Lake : 2.905E+008  hours   (1.21E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  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       0.00131         1.26         1000       
   Water     19.3            360          1000       
   Soil      80.6            720          1000       
   Sediment  0.117           3.24e+003    0          
     Persistence Time: 742 hr

Click to predict properties on the Chemicalize site


Advertisement