Found 1 result

Search term: UUQMMJMDAHVZLU-WYMLVPIESA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (4E)-4-Benzylidene-3,4-dihydro-1-benzothiepin-5(2H)-one 1,1-dioxide | C17H14O3S

(4E)-4-Benzylidene-3,4-dihydro-1-benzothiepin-5(2H)-one 1,1-dioxide

  • Molecular FormulaC17H14O3S
  • Average mass298.356 Da
  • Monoisotopic mass298.066376 Da
  • ChemSpider ID4584810

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E) 1,1-Dioxyde de 4-benzylidène-3,4-dihydro-1-benzothiépin-5(2H)-one [French] [ACD/IUPAC Name]
(4E)-4-Benzyliden-3,4-dihydro-1-benzothiepin-5(2H)-on-1,1-dioxid [German] [ACD/IUPAC Name]
(4E)-4-Benzylidene-3,4-dihydro-1-benzothiepin-5(2H)-one 1,1-dioxide [ACD/IUPAC Name]
1-Benzothiepin-5(2H)-one, 3,4-dihydro-4-(phenylmethylene)-, 1,1-dioxide, (4E)- [ACD/Index Name]
1-BENZOTHIEPIN-5(2H)-ONE,3,4-DIHYDRO-4-(PHENYLMETHYLENE)-, 1,1-DIOXIDE
40322-51-8 [RN]

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

NSC241050 [DBID]
ZINC01763490 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 545.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.4±3.0 kJ/mol
Flash Point: 361.7±22.8 °C
Index of Refraction: 1.642
Molar Refractivity: 81.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 72.41
ACD/KOC (pH 5.5): 746.19
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 72.41
ACD/KOC (pH 7.4): 746.19
Polar Surface Area: 60 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 56.0±3.0 dyne/cm
Molar Volume: 224.9±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.82E-009  (Modified Grain method)
    Subcooled liquid VP: 4.5E-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):  35.85
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.496 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.71E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.075E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -8.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7404
   Biowin2 (Non-Linear Model)     :   0.5295
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5394  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3999  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0619
   Biowin6 (MITI Non-Linear Model):   0.0248
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5100
 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):  6E-005 Pa (4.5E-007 mm Hg)
  Log Koa (Koawin est  ): 11.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.05 
       Octanol/air (Koa) model:  0.155 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.644 
       Mackay model           :  0.8 
       Octanol/air (Koa) model:  0.925 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.7378 E-12 cm3/molecule-sec
      Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.003 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.722 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5489
      Log Koc:  3.740 

 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 = 0.754 (BCF = 5.675)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  3.71E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.726E+007  hours   (1.136E+006 days)
    Half-Life from Model Lake : 2.974E+008  hours   (1.239E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       0.000967        1.51         1000       
   Water     13              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.283           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

Click to predict properties on the Chemicalize site


Advertisement