ChemSpider 2D Image | 3-[(2-Thienylmethyl)amino]benzoate | C12H10NO2S

3-[(2-Thienylmethyl)amino]benzoate

  • Molecular FormulaC12H10NO2S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5326895
  • Charge - Charge


More details:






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

3-[(2-Thienylmethyl)amino]benzoat [German] [ACD/IUPAC Name]
3-[(2-Thienylmethyl)amino]benzoate [ACD/IUPAC Name]
3-[(2-Thiénylméthyl)amino]benzoate [French] [ACD/IUPAC Name]
Benzoic acid, 3-[(2-thienylmethyl)amino]-, ion(1-) [ACD/Index Name]

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

ZINC00516956 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.17E-007  (Modified Grain method)
    Subcooled liquid VP: 1.29E-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):  135.5
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.242 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiophenes-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.69E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.398E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -9.821  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.551
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5796
   Biowin2 (Non-Linear Model)     :   0.5527
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6366  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4105  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2392
   Biowin6 (MITI Non-Linear Model):   0.0933
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1485
 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):  0.00172 Pa (1.29E-005 mm Hg)
  Log Koa (Koawin est  ): 12.551
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00174 
       Octanol/air (Koa) model:  0.873 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0593 
       Mackay model           :  0.122 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.5243 E-12 cm3/molecule-sec
      Half-Life =     0.240 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.883 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0909 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.2
      Log Koc:  2.094 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  3.69E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.423E+008  hours   (1.01E+007 days)
    Half-Life from Model Lake : 2.644E+009  hours   (1.102E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       3.15e-005       5.76         1000       
   Water     14.2            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  0.181           8.1e+003     0          
     Persistence Time: 1.72e+003 hr




                    

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