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ChemSpider 2D Image | (5Z)-3,4,7,8-Tetradehydro-2H-1-benzoxecine | C13H8O

(5Z)-3,4,7,8-Tetradehydro-2H-1-benzoxecine

  • Molecular FormulaC13H8O
  • Average mass180.202 Da
  • Monoisotopic mass180.057510 Da
  • ChemSpider ID9301975

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-3,4,7,8-Tetradehydro-2H-1-benzoxecin [German] [ACD/IUPAC Name]
(5Z)-3,4,7,8-Tetradehydro-2H-1-benzoxecine [ACD/IUPAC Name]
(5Z)-3,4,7,8-Tétradéhydro-2H-1-benzoxécine [French] [ACD/IUPAC Name]
2H-1-Benzoxecin, 3,4,7,8-tetradehydro-, (5Z)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 304.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.3±3.0 kJ/mol
Flash Point: 133.6±23.6 °C
Index of Refraction: 1.640
Molar Refractivity: 54.8±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 3.82
ACD/BCF (pH 5.5): 469.78
ACD/KOC (pH 5.5): 2845.43
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 469.78
ACD/KOC (pH 7.4): 2845.43
Polar Surface Area: 9 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 55.7±5.0 dyne/cm
Molar Volume: 152.1±5.0 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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000303  (Modified Grain method)
    Subcooled liquid VP: 0.00172 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):  80.51
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.242 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.92E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.924E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -3.795  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.115
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7937
   Biowin2 (Non-Linear Model)     :   0.9369
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7428  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6649  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4362
   Biowin6 (MITI Non-Linear Model):   0.3590
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3653
 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):  0.229 Pa (0.00172 mm Hg)
  Log Koa (Koawin est  ): 7.115
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E-005 
       Octanol/air (Koa) model:  3.2E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000472 
       Mackay model           :  0.00105 
       Octanol/air (Koa) model:  0.000256 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.1626 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.812 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.214000 E-17 cm3/molecule-sec
      Half-Life =     5.355 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000759 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4836
      Log Koc:  3.684 

 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 = 1.855 (BCF = 71.65)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.92E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      201.9  hours   (8.411 days)
    Half-Life from Model Lake :       2315  hours   (96.45 days)

 Removal In Wastewater Treatment:
    Total removal:               9.73  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.38  percent
    Total to Air:                0.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0749          1.6          1000       
   Water     18.3            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  0.87            8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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