ChemSpider 2D Image | Methyl 2-amino-5-benzyl-4-methyl-3-thiophenecarboxylate | C14H15NO2S

Methyl 2-amino-5-benzyl-4-methyl-3-thiophenecarboxylate

  • Molecular FormulaC14H15NO2S
  • Average mass261.339 Da
  • Monoisotopic mass261.082336 Da
  • ChemSpider ID540062

More details:

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

2-Amino-5-benzyl-4-méthyl-3-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
2-Amino-5-benzyl-4-methyl-thiophene-3-carboxylic acid methyl ester
3-Thiophenecarboxylic acid, 2-amino-4-methyl-5-(phenylmethyl)-, methyl ester [ACD/Index Name]
Methyl 2-amino-5-benzyl-4-methyl-3-thiophenecarboxylate [ACD/IUPAC Name]
Methyl-2-amino-5-benzyl-4-methyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
Thiophene-3-carboxylic acid, 2-amino-5-benzyl-4-methyl-, methyl ester
304478-66-8 [RN]
methyl 2-amino-4-methyl-5-benzylthiophene-3-carboxylate
methyl 2-amino-5-benzyl-4-methylthiophene-3-carboxylate
methyl-2-amino-5-benzyl-4-methyl-3-thiophenecarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00758161 [DBID]
ZINC00103705 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 400.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.1±3.0 kJ/mol
Flash Point: 195.8±28.7 °C
Index of Refraction: 1.613
Molar Refractivity: 74.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.80
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 645.99
ACD/KOC (pH 5.5): 3574.04
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 645.99
ACD/KOC (pH 7.4): 3574.07
Polar Surface Area: 81 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 214.8±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.89E-007  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  19.62
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.41 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.55E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.383E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -7.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.102
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8010
   Biowin2 (Non-Linear Model)     :   0.9881
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4992  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4591  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1480
   Biowin6 (MITI Non-Linear Model):   0.0476
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1020
 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):  0.00177 Pa (1.33E-005 mm Hg)
  Log Koa (Koawin est  ): 11.102
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00169 
       Octanol/air (Koa) model:  0.031 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0576 
       Mackay model           :  0.119 
       Octanol/air (Koa) model:  0.713 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.2876 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0884 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1338
      Log Koc:  3.126 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.021 (BCF = 105)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  6.55E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.445E+006  hours   (6.021E+004 days)
    Half-Life from Model Lake : 1.576E+007  hours   (6.568E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       0.00476         1.28         1000       
   Water     12.1            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.942           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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