ChemSpider 2D Image | Methyl 2-amino-4-(4-isopropylphenyl)-3-thiophenecarboxylate | C15H17NO2S

Methyl 2-amino-4-(4-isopropylphenyl)-3-thiophenecarboxylate

  • Molecular FormulaC15H17NO2S
  • Average mass275.366 Da
  • Monoisotopic mass275.097992 Da
  • ChemSpider ID763679

More details:

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

2-Amino-4-(4-isopropylphényl)-3-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
2-AMINO-4-(4-ISOPROPYL-PHENYL)-THIOPHENE-3-CARBOXYLIC ACID METHYL ESTER
350990-20-4 [RN]
3-Thiophenecarboxylic acid, 2-amino-4-[4-(1-methylethyl)phenyl]-, methyl ester [ACD/Index Name]
Methyl 2-amino-4-(4-isopropylphenyl)-3-thiophenecarboxylate [ACD/IUPAC Name]
Methyl 2-amino-4-(4-isopropylphenyl)thiophene-3-carboxylate
methyl 2-amino-4-[4-(propan-2-yl)phenyl]thiophene-3-carboxylate
Methyl-2-amino-4-(4-isopropylphenyl)-3-thiophencarboxylat [German] [ACD/IUPAC Name]
[350990-20-4] [RN]
2-Amino-4-(4-cyclohexyl-phenyl)-5-methyl-thiophene-3-carboxylic acid methyl ester
More...

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

BIM-0046602.P001 [DBID]
CBMicro_046549 [DBID]
MFCD01921970 [DBID]
ZINC00442708 [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: 400.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.2±3.0 kJ/mol
    Flash Point: 196.2±28.7 °C
    Index of Refraction: 1.593
    Molar Refractivity: 79.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.87
    ACD/LogD (pH 5.5): 4.12
    ACD/BCF (pH 5.5): 799.38
    ACD/KOC (pH 5.5): 4162.87
    ACD/LogD (pH 7.4): 4.12
    ACD/BCF (pH 7.4): 799.39
    ACD/KOC (pH 7.4): 4162.88
    Polar Surface Area: 81 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 45.7±3.0 dyne/cm
    Molar Volume: 234.4±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-007  (Modified Grain method)
    Subcooled liquid VP: 4.69E-006 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):  7.19
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.028 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 :   9.95E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.139E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -7.391  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.341
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6116
   Biowin2 (Non-Linear Model)     :   0.8639
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5211  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5025  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1115
   Biowin6 (MITI Non-Linear Model):   0.0362
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0671
 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):  0.000625 Pa (4.69E-006 mm Hg)
  Log Koa (Koawin est  ): 11.341
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0048 
       Octanol/air (Koa) model:  0.0538 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.148 
       Mackay model           :  0.277 
       Octanol/air (Koa) model:  0.812 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.2827 E-12 cm3/molecule-sec
      Half-Life =     0.700 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.399 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.213 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2212
      Log Koc:  3.345 

 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 = 2.343 (BCF = 220.1)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  9.95E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.764E+005  hours   (4.069E+004 days)
    Half-Life from Model Lake : 1.065E+007  hours   (4.438E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              27.83  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.53  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       0.00856         16.8         1000       
   Water     11.1            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  2.33            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement