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Search term: MF = 'C_{24}H_{22}N_{2}O_{4}S_{2}'
ChemSpider 2D Image | Methyl 2-{[(2-methoxydibenzo[b,d]furan-3-yl)carbamothioyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate | C24H22N2O4S2

Methyl 2-{[(2-methoxydibenzo[b,d]furan-3-yl)carbamothioyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

  • Molecular FormulaC24H22N2O4S2
  • Average mass466.573 Da
  • Monoisotopic mass466.102112 Da
  • ChemSpider ID1652138

More details:

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

2-{[(2-Méthoxydibenzo[b,d]furan-3-yl)carbamothioyl]amino}-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-[[[(2-methoxy-3-dibenzofuranyl)amino]thioxomethyl]amino]-, methyl ester [ACD/Index Name]
Methyl 2-{[(2-methoxydibenzo[b,d]furan-3-yl)carbamothioyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate [ACD/IUPAC Name]
Methyl-2-{[(2-methoxydibenzo[b,d]furan-3-yl)carbamothioyl]amino}-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxylat [German] [ACD/IUPAC Name]
2-[3-(2-Methoxy-dibenzofuran-3-yl)-thioureido]-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid methyl ester
methyl 2-({[(2-methoxybenzo[3,4-b]benzo[d]furan-3-yl)amino]thioxomethyl}amino)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
methyl 2-({[(2-methoxydibenzo[b,d]furan-3-yl)amino]carbonothioyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
MFCD04136880

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

ZINC02857881 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 655.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.5±3.0 kJ/mol
Flash Point: 350.2±34.3 °C
Index of Refraction: 1.756
Molar Refractivity: 133.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.23
ACD/LogD (pH 5.5): 6.31
ACD/BCF (pH 5.5): 36976.67
ACD/KOC (pH 5.5): 64759.59
ACD/LogD (pH 7.4): 6.31
ACD/BCF (pH 7.4): 36929.41
ACD/KOC (pH 7.4): 64676.81
Polar Surface Area: 133 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 68.2±3.0 dyne/cm
Molar Volume: 327.0±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) =  6.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8E-014  (Modified Grain method)
    Subcooled liquid VP: 3.44E-011 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):  0.0001013
       log Kow used: 6.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4868e-006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.18E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.848E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.97  (KowWin est)
  Log Kaw used:  -11.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2829
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9882  (months      )
   Biowin4 (Primary Survey Model) :   3.6262  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1631
   Biowin6 (MITI Non-Linear Model):   0.0183
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4192
 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):  4.59E-009 Pa (3.44E-011 mm Hg)
  Log Koa (Koawin est  ): 18.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  654 
       Octanol/air (Koa) model:  7.8E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.1709 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.623 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.203E+005
      Log Koc:  5.080 

 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 = 4.667 (BCF = 4.648e+004)
       log Kow used: 6.97 (estimated)

 Volatilization from Water:
    Henry LC:  7.18E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.761E+010  hours   (7.339E+008 days)
    Half-Life from Model Lake : 1.921E+011  hours   (8.006E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.83  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.05  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       0.00467         1.25         1000       
   Water     1.41            1.44e+003    1000       
   Soil      38.6            2.88e+003    1000       
   Sediment  60              1.3e+004     0          
     Persistence Time: 5.43e+003 hr

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