ChemSpider 2D Image | UP-454-21 | C18H15ClO4S

UP-454-21

  • Molecular FormulaC18H15ClO4S
  • Average mass362.827 Da
  • Monoisotopic mass362.037964 Da
  • ChemSpider ID7985629

  • Double-bond stereo - Double-bond stereo

More details:

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

(3Z)-3-{(4-Chlorophenyl)[4-(methylsulfonyl)phenyl]methylene}dihydro-2(3H)-furanone [ACD/IUPAC Name]
(3Z)-3-{(4-Chlorophényl)[4-(méthylsulfonyl)phényl]méthylène}dihydro-2(3H)-furanone [French] [ACD/IUPAC Name]
(3Z)-3-{(4-Chlorphenyl)[4-(methylsulfonyl)phenyl]methylen}dihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
197438-41-8 [RN]
2(3H)-Furanone, 3-[(4-chlorophenyl)[4-(methylsulfonyl)phenyl]methylene]dihydro-, (3Z)- [ACD/Index Name]
UP-454-21
(3Z)-3-[(4-chlorophenyl)-(4-mesylphenyl)methylene]tetrahydrofuran-2-one
(3Z)-3-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylene]-2-tetrahydrofuranone
(3Z)-3-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylene]tetrahydrofuran-2-one
(3Z)-3-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one

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

44BU25XMZ2 [DBID]
UNII:44BU25XMZ2 [DBID]
UNII-44BU25XMZ2 [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: 615.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.3±3.0 kJ/mol
Flash Point: 326.0±31.5 °C
Index of Refraction: 1.615
Molar Refractivity: 92.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.40
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 154.60
ACD/KOC (pH 5.5): 1284.23
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 154.60
ACD/KOC (pH 7.4): 1284.23
Polar Surface Area: 69 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 264.2±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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.53E-011  (Modified Grain method)
    Subcooled liquid VP: 1.08E-008 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):  121
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.073 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.760E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -9.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.956
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5666
   Biowin2 (Non-Linear Model)     :   0.4801
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3310  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3879  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0882
   Biowin6 (MITI Non-Linear Model):   0.0138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4774
 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):  1.44E-006 Pa (1.08E-008 mm Hg)
  Log Koa (Koawin est  ): 10.956
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08 
       Octanol/air (Koa) model:  0.0222 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.64 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.1539 E-12 cm3/molecule-sec
      Half-Life =     0.248 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.974 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): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.29E+004
      Log Koc:  4.360 

 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 = 0.771 (BCF = 5.901)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.069E+007  hours   (2.112E+006 days)
    Half-Life from Model Lake :  5.53E+008  hours   (2.304E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       0.00702         0.163        1000       
   Water     30.1            900          1000       
   Soil      69.8            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 910 hr

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