ChemSpider 2D Image | Methyl 2-[(E)-(9-anthrylmethylene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate | C25H21NO2S

Methyl 2-[(E)-(9-anthrylmethylene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

  • Molecular FormulaC25H21NO2S
  • Average mass399.505 Da
  • Monoisotopic mass399.129303 Da
  • ChemSpider ID7945481
  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(E)-(9-Anthrylméthylène)amino]-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxylic acid, 2-[[(1E)-9-anthracenylmethylene]amino]-4,5,6,7-tetrahydro-, methyl ester [ACD/Index Name]
Methyl 2-[(E)-(9-anthrylmethylene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate [ACD/IUPAC Name]
Methyl-2-[(E)-(9-anthrylmethylen)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxylat [German] [ACD/IUPAC Name]
methyl 2-[(9-anthrylmethylene)amino]-4,5,6,7-tetrahydro-1-benzo[b]thiophene-3-carboxylate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 657.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.8±3.0 kJ/mol
Flash Point: 351.5±31.5 °C
Index of Refraction: 1.674
Molar Refractivity: 117.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.47
ACD/LogD (pH 5.5): 6.95
ACD/BCF (pH 5.5): 112874.45
ACD/KOC (pH 5.5): 143914.30
ACD/LogD (pH 7.4): 6.95
ACD/BCF (pH 7.4): 112984.92
ACD/KOC (pH 7.4): 144055.16
Polar Surface Area: 67 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 49.1±7.0 dyne/cm
Molar Volume: 314.4±7.0 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) =  7.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.46E-012  (Modified Grain method)
    Subcooled liquid VP: 1.57E-009 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):  0.0001791
       log Kow used: 7.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0031364 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.483E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.17  (KowWin est)
  Log Kaw used:  -6.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.066
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8409
   Biowin2 (Non-Linear Model)     :   0.9289
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3068  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3632  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1400
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3810
 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):  2.09E-007 Pa (1.57E-009 mm Hg)
  Log Koa (Koawin est  ): 14.066
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.3 
       Octanol/air (Koa) model:  28.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.0149 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.188 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.868E+006
      Log Koc:  6.896 

 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 = 4.573 (BCF = 3.739e+004)
       log Kow used: 7.17 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.763E+005  hours   (1.568E+004 days)
    Half-Life from Model Lake : 4.105E+006  hours   (1.71E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.91  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.13  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       0.0321          2.38         1000       
   Water     2.03            900          1000       
   Soil      30              1.8e+003     1000       
   Sediment  67.9            8.1e+003     0          
     Persistence Time: 3.13e+003 hr


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