ChemSpider 2D Image | 3-(2-Methyldibenzo[b,e]thiepin-11(6H)-ylidene)propanoic acid | C18H16O2S

3-(2-Methyldibenzo[b,e]thiepin-11(6H)-ylidene)propanoic acid

  • Molecular FormulaC18H16O2S
  • Average mass296.383 Da
  • Monoisotopic mass296.087097 Da
  • ChemSpider ID722401

More details:

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

3-(2-Methyldibenzo[b,e]thiepin-11(6H)-yliden)propansäure [German] [ACD/IUPAC Name]
3-(2-Methyldibenzo[b,e]thiepin-11(6H)-ylidene)propanoic acid [ACD/IUPAC Name]
Acide 3-(2-méthyldibenzo[b,e]thiépin-11(6H)-ylidène)propanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 3-(2-methyldibenzo[b,e]thiepin-11(6H)-ylidene)- [ACD/Index Name]
(E)-3-(2-METHYL-6,11-DIHYDRODIBENZO(B,E)THIEPIN-11-YLIDENE)PROPIONIC A CID
112930-60-6 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 518.3±49.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.3±3.0 kJ/mol
Flash Point: 267.3±29.8 °C
Index of Refraction: 1.704
Molar Refractivity: 88.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.30
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 123.28
ACD/KOC (pH 5.5): 493.57
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 2.01
ACD/KOC (pH 7.4): 8.03
Polar Surface Area: 63 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 62.8±3.0 dyne/cm
Molar Volume: 227.9±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.38E-009  (Modified Grain method)
    Subcooled liquid VP: 4.92E-007 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):  0.2841
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2136 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.288E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -9.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.778
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7338
   Biowin2 (Non-Linear Model)     :   0.5051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8340  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7372  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1104
   Biowin6 (MITI Non-Linear Model):   0.0318
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0718
 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):  6.56E-005 Pa (4.92E-007 mm Hg)
  Log Koa (Koawin est  ): 13.778
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0457 
       Octanol/air (Koa) model:  14.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.623 
       Mackay model           :  0.785 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.5845 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.120 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   Fraction sorbed to airborne particulates (phi): 0.704 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.854E+004
      Log Koc:  4.268 

 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: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.929E+007  hours   (2.471E+006 days)
    Half-Life from Model Lake : 6.468E+008  hours   (2.695E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  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       0.000854        0.156        1000       
   Water     14.8            360          1000       
   Soil      77.8            720          1000       
   Sediment  7.38            3.24e+003    0          
     Persistence Time: 808 hr

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