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ChemSpider 2D Image | chromene | C9H7O

chromene

  • Molecular FormulaC9H7O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID10651828

More details:





Date of deprecation: 13:51, Jun 19, 2014
Reason for deprecation: Deprecate record: strange valence/oxidation state/charge on carbon

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

ベンゾピラン [Japanese]

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

Density:
Boiling Point: 220.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.0 mmHg at 25°C
Enthalpy of Vaporization: 43.8±0.0 kJ/mol
Flash Point: 79.7±0.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 54.92
ACD/KOC (pH 5.5): 612.26
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 54.92
ACD/KOC (pH 7.4): 612.26
Polar Surface Area: 9 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  209.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.221  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  132 @ 102 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  377.3
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  121.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.51E-005  atm-m3/mole
   Group Method:   4.77E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.019E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -2.459  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8165
   Biowin2 (Non-Linear Model)     :   0.9671
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8490  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7342  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5792
   Biowin6 (MITI Non-Linear Model):   0.6915
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3653
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  27.2 Pa (0.204 mm Hg)
  Log Koa (Koawin est  ): 5.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E-007 
       Octanol/air (Koa) model:  4.26E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.98E-006 
       Mackay model           :  8.82E-006 
       Octanol/air (Koa) model:  3.4E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.3146 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.559 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): 6.4E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  417.9
      Log Koc:  2.621 

 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 = 1.444 (BCF = 27.82)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  0.000477 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.584  hours
    Half-Life from Model Lake :      124.6  hours   (5.191 days)

 Removal In Wastewater Treatment:
    Total removal:              20.75  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.65  percent
    Total to Air:               17.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.284           1.22         1000       
   Water     22.8            360          1000       
   Soil      76.6            720          1000       
   Sediment  0.255           3.24e+003    0          
     Persistence Time: 329 hr




                    

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