ChemSpider 2D Image | CID-1067700 | C18H18N2O4S2

CID-1067700

  • Molecular FormulaC18H18N2O4S2
  • Average mass390.477 Da
  • Monoisotopic mass390.070801 Da
  • ChemSpider ID910757

More details:

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

2-[(Benzoylcarbamothioyl)amino]-5,5-dimethyl-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carbonsäure [German] [ACD/IUPAC Name]
2-[(Benzoylcarbamothioyl)amino]-5,5-dimethyl-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylic acid [ACD/IUPAC Name]
2-[[benzamido(sulfanylidene)methyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
314042-01-8 [RN]
5,5-dimethyl-2-{[(phenylformamido)methanethioyl]amino}-4H,5H,7H-thieno[2,3-c]pyran-3-carboxylic acid
5,5-dimethyl-2-{[(phenylformamido)methanethioyl]amino}-4H,7H-thieno[2,3-c]pyran-3-carboxylic acid
5H-Thieno[2,3-c]pyran-3-carboxylic acid, 2-[[(benzoylamino)thioxomethyl]amino]-4,7-dihydro-5,5-dimethyl- [ACD/Index Name]
Acide 2-[(benzoylcarbamothioyl)amino]-5,5-diméthyl-4,7-dihydro-5H-thiéno[2,3-c]pyrane-3-carboxylique [French] [ACD/IUPAC Name]
CID-1067700
[314042-01-8] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/40365366 [DBID]
BIM-0017116.P001 [DBID]
CBMicro_017018 [DBID]
ChemDiv1_021248 [DBID]
PubChem Substance ID 329825761 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.681
    Molar Refractivity: 104.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.76
    ACD/LogD (pH 5.5): 3.05
    ACD/BCF (pH 5.5): 61.39
    ACD/KOC (pH 5.5): 293.54
    ACD/LogD (pH 7.4): 1.44
    ACD/BCF (pH 7.4): 1.50
    ACD/KOC (pH 7.4): 7.16
    Polar Surface Area: 148 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 69.8±3.0 dyne/cm
    Molar Volume: 276.9±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-013  (Modified Grain method)
    Subcooled liquid VP: 4.32E-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):  0.8093
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10347 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides-acid
       Thiophenes-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.77E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.729E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -15.558  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8103
   Biowin2 (Non-Linear Model)     :   0.9236
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0421  (months      )
   Biowin4 (Primary Survey Model) :   3.4762  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1803
   Biowin6 (MITI Non-Linear Model):   0.0209
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1728
 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):  5.76E-009 Pa (4.32E-011 mm Hg)
  Log Koa (Koawin est  ): 19.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  521 
       Octanol/air (Koa) model:  1.61E+007 
   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 = 215.9384 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.594 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    :  11.29
      Log Koc:  1.053 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  6.77E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.709E+014  hours   (7.12E+012 days)
    Half-Life from Model Lake : 1.864E+015  hours   (7.768E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       1.15e-006       1.19         1000       
   Water     8.12            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  4.56            1.3e+004     0          
     Persistence Time: 3e+003 hr

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