ChemSpider 2D Image | Methyl 2-amino-5-methyl-4-phenyl-3-thiophenecarboxylate | C13H13NO2S

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

  • Molecular FormulaC13H13NO2S
  • Average mass247.313 Da
  • Monoisotopic mass247.066696 Da
  • ChemSpider ID641430

More details:

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

2-Amino-5-méthyl-4-phényl-3-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
2-Amino-5-methyl-4-phenyl-3-thiophenecarboxylic acid methyl ester
2-Amino-5-methyl-4-phenylthiophene-3-carboxylic acid methyl ester
350988-88-4 [RN]
3-Thiophenecarboxylic acid, 2-amino-5-methyl-4-phenyl-, methyl ester [ACD/Index Name]
Methyl 2-amino-5-methyl-4-phenyl-3-thiophenecarboxylate [ACD/IUPAC Name]
methyl 2-amino-5-methyl-4-phenylthiophene-3-carboxylate
Methyl-2-amino-5-methyl-4-phenyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
[350988-88-4] [RN]
2-Amino-5-methyl-4-phenyl-3-thiophenecarboxylic acid [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01922145 [DBID]
AK-968/13779240 [DBID]
BIM-0030690.P001 [DBID]
CBMicro_030702 [DBID]
ZINC00149581 [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: 373.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.1±3.0 kJ/mol
Flash Point: 179.9±27.9 °C
Index of Refraction: 1.615
Molar Refractivity: 70.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 305.76
ACD/KOC (pH 5.5): 2092.36
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 305.76
ACD/KOC (pH 7.4): 2092.36
Polar Surface Area: 81 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 200.6±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.07E-007  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  61.71
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  209.9 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 :   5.65E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.728E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -7.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.676
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7530
   Biowin2 (Non-Linear Model)     :   0.9828
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6051  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5479  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2454
   Biowin6 (MITI Non-Linear Model):   0.0782
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0198
 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):  0.00155 Pa (1.16E-005 mm Hg)
  Log Koa (Koawin est  ): 10.676
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00194 
       Octanol/air (Koa) model:  0.0116 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0655 
       Mackay model           :  0.134 
       Octanol/air (Koa) model:  0.482 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.3536 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  740.4
      Log Koc:  2.869 

 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 = 1.643 (BCF = 43.94)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.65E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.63E+006  hours   (6.79E+004 days)
    Half-Life from Model Lake : 1.778E+007  hours   (7.407E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       0.00433         1.28         1000       
   Water     13.2            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.328           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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