ChemSpider 2D Image | AKOS B000801 | C15H17NO2S

AKOS B000801

  • Molecular FormulaC15H17NO2S
  • Average mass275.366 Da
  • Monoisotopic mass275.097992 Da
  • ChemSpider ID632991

More details:

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

2-Amino-4-(4-éthylphényl)-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
350989-99-0 [RN]
3-Thiophenecarboxylic acid, 2-amino-4-(4-ethylphenyl)-, ethyl ester [ACD/Index Name]
AKOS B000801
Ethyl 2-amino-4-(4-ethylphenyl)-3-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl 2-amino-4-(4-ethylphenyl)thiophene-3-carboxylate
Ethyl-2-amino-4-(4-ethylphenyl)-3-thiophencarboxylat [German] [ACD/IUPAC Name]
[350989-99-0] [RN]
2-Amino-4-(4-ethyl-phenyl)-thiophene-3-carboxylic acid ethyl ester
ethyl2-amino-4-(4-ethylphenyl)thiophene-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01922030 [DBID]
BAS 05167766 [DBID]
ZINC00131749 [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: 411.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.4±3.0 kJ/mol
    Flash Point: 202.5±28.7 °C
    Index of Refraction: 1.595
    Molar Refractivity: 79.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.05
    ACD/LogD (pH 5.5): 4.18
    ACD/BCF (pH 5.5): 885.23
    ACD/KOC (pH 5.5): 4478.20
    ACD/LogD (pH 7.4): 4.18
    ACD/BCF (pH 7.4): 885.23
    ACD/KOC (pH 7.4): 4478.21
    Polar Surface Area: 81 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 46.7±3.0 dyne/cm
    Molar Volume: 233.7±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-007  (Modified Grain method)
    Subcooled liquid VP: 3.16E-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):  6.223
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.708 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]:  7.511E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -7.391  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.411
      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)    :   0.1146
   Biowin6 (MITI Non-Linear Model):   0.0370
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0020
 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):  0.000421 Pa (3.16E-006 mm Hg)
  Log Koa (Koawin est  ): 11.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00712 
       Octanol/air (Koa) model:  0.0632 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.205 
       Mackay model           :  0.363 
       Octanol/air (Koa) model:  0.835 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.6581 E-12 cm3/molecule-sec
      Half-Life =     0.683 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.197 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.284 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2585
      Log Koc:  3.412 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.399 (BCF = 250.7)
       log Kow used: 4.02 (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:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       0.00927         16.4         1000       
   Water     11              900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  2.72            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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