ChemSpider 2D Image | Methyl 2-amino-4-(4-cyclohexylphenyl)-5-methyl-3-thiophenecarboxylate | C19H23NO2S

Methyl 2-amino-4-(4-cyclohexylphenyl)-5-methyl-3-thiophenecarboxylate

  • Molecular FormulaC19H23NO2S
  • Average mass329.456 Da
  • Monoisotopic mass329.144958 Da
  • ChemSpider ID2037156

More details:

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

2-Amino-4-(4-cyclohexylphényl)-5-méthyl-3-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
351156-56-4 [RN]
3-Thiophenecarboxylic acid, 2-amino-4-(4-cyclohexylphenyl)-5-methyl-, methyl ester [ACD/Index Name]
Methyl 2-amino-4-(4-cyclohexylphenyl)-5-methyl-3-thiophenecarboxylate [ACD/IUPAC Name]
Methyl 2-amino-4-(4-cyclohexylphenyl)-5-methylthiophene-3-carboxylate
Methyl-2-amino-4-(4-cyclohexylphenyl)-5-methyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
2-Amino-4-(3-chlorophenyl)-5-methyl-thiophene-3-carboxylic acid methyl ester
2-Amino-4-(4-cyclohexyl-phenyl)-5-methyl-thiophene
2-Amino-4-(4-cyclohexylphenyl)-5-methylthiophene -3-carboxylic acid methyl ester
2-Amino-4-(4-cyclohexyl-phenyl)-5-methyl-thiophene-3-carboxylic acid methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15360321 [DBID]
MFCD01924193 [DBID]
ZINC02575796 [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: 462.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.3±3.0 kJ/mol
    Flash Point: 233.5±28.7 °C
    Index of Refraction: 1.596
    Molar Refractivity: 95.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.51
    ACD/LogD (pH 5.5): 5.52
    ACD/BCF (pH 5.5): 9226.52
    ACD/KOC (pH 5.5): 23975.25
    ACD/LogD (pH 7.4): 5.52
    ACD/BCF (pH 7.4): 9226.57
    ACD/KOC (pH 7.4): 23975.38
    Polar Surface Area: 81 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 47.1±3.0 dyne/cm
    Molar Volume: 281.9±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) =  5.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-009  (Modified Grain method)
    Subcooled liquid VP: 1.67E-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):  0.08151
       log Kow used: 5.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1476 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 :   1.13E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.362E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.86  (KowWin est)
  Log Kaw used:  -7.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.195
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6405
   Biowin2 (Non-Linear Model)     :   0.8398
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3267  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3559  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0817
   Biowin6 (MITI Non-Linear Model):   0.0289
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7844
 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):  2.23E-005 Pa (1.67E-007 mm Hg)
  Log Koa (Koawin est  ): 13.195
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.135 
       Octanol/air (Koa) model:  3.85 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.83 
       Mackay model           :  0.915 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.3539 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.872 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.797E+004
      Log Koc:  4.447 

 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 = 3.812 (BCF = 6485)
       log Kow used: 5.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.405E+005  hours   (3.919E+004 days)
    Half-Life from Model Lake : 1.026E+007  hours   (4.275E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              91.45  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.69  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       0.0146          1.22         1000       
   Water     4.36            900          1000       
   Soil      43.4            1.8e+003     1000       
   Sediment  52.2            8.1e+003     0          
     Persistence Time: 2.61e+003 hr

    Click to predict properties on the Chemicalize site


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