ChemSpider 2D Image | iso-Pterulone | C13H11ClO2

iso-Pterulone

  • Molecular FormulaC13H11ClO2
  • Average mass234.678 Da
  • Monoisotopic mass234.044754 Da
  • ChemSpider ID9599722
  • Double-bond stereo - Double-bond stereo


More details:






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

1-(3-chloromethylene-2,3-dihydro-1-benzoxepin-7-yl)ethanone
1-[(3Z)-3-(Chlormethylen)-2,3-dihydro-1-benzoxepin-7-yl]ethanon [German] [ACD/IUPAC Name]
1-[(3Z)-3-(Chloromethylene)-2,3-dihydro-1-benzoxepin-7-yl]ethanone [ACD/IUPAC Name]
1-[(3Z)-3-(Chlorométhylène)-2,3-dihydro-1-benzoxépin-7-yl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[(3Z)-3-(chloromethylene)-2,3-dihydro-1-benzoxepin-7-yl]- [ACD/Index Name]
iso-Pterulone
1-[(3Z)-3-(chloromethylidene)-2,3-dihydro-1-benzoxepin-7-yl]ethanone
1-[(Z)-3-Chloromethylene-2,3-dihydro-1-benzoxepin-7-yl]ethanone
369376-61-4 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 408.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.0±3.0 kJ/mol
Flash Point: 176.5±27.7 °C
Index of Refraction: 1.638
Molar Refractivity: 65.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 136.01
ACD/KOC (pH 5.5): 1171.72
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 136.01
ACD/KOC (pH 7.4): 1171.72
Polar Surface Area: 26 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 182.0±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.95E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000341 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):  18.92
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.145 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-007  atm-m3/mole
   Group Method:   1.31E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.711E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -5.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.959
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6632
   Biowin2 (Non-Linear Model)     :   0.4058
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4268  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4634  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3914
   Biowin6 (MITI Non-Linear Model):   0.1160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0989
 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):  0.0455 Pa (0.000341 mm Hg)
  Log Koa (Koawin est  ): 8.959
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.6E-005 
       Octanol/air (Koa) model:  0.000223 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00238 
       Mackay model           :  0.00525 
       Octanol/air (Koa) model:  0.0176 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.1292 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.001 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.034740 E-17 cm3/molecule-sec
      Half-Life =     0.127 Days (at 7E11 mol/cm3)
      Half-Life =      3.044 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00381 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  673.5
      Log Koc:  2.828 

 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 = 1.328 (BCF = 21.29)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       6848  hours   (285.3 days)
    Half-Life from Model Lake : 7.484E+004  hours   (3118 days)

 Removal In Wastewater Treatment:
    Total removal:              19.09  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0702          1.73         1000       
   Water     17.2            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  2.1             8.1e+003     0          
     Persistence Time: 1.1e+003 hr




                    

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