ChemSpider 2D Image | naphthopyran | C13H10O

naphthopyran

  • Molecular FormulaC13H10O
  • Average mass182.218 Da
  • Monoisotopic mass182.073166 Da
  • ChemSpider ID10496972

More details:

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

3H-Benzo[f]chromen [German] [ACD/IUPAC Name]
3H-Benzo[f]chromene [ACD/IUPAC Name]
3H-Benzo[f]chromène [French] [ACD/IUPAC Name]
3H-Naphtho[2,1-b]pyran [ACD/Index Name]
naphthopyran
[3h]naphtho[2,1-b]pyran
[3H]naphtho[2,1-b]-pyran
229-80-1 [RN]
3h-naphtho [2,1-b]pyran
3h-naphtho[2,1 -b]pyran
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 337.5±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.8±3.0 kJ/mol
    Flash Point: 154.4±18.0 °C
    Index of Refraction: 1.665
    Molar Refractivity: 57.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.82
    ACD/LogD (pH 5.5): 3.90
    ACD/BCF (pH 5.5): 541.02
    ACD/KOC (pH 5.5): 3148.02
    ACD/LogD (pH 7.4): 3.90
    ACD/BCF (pH 7.4): 541.02
    ACD/KOC (pH 7.4): 3148.02
    Polar Surface Area: 9 Å2
    Polarizability: 22.8±0.5 10-24cm3
    Surface Tension: 50.9±3.0 dyne/cm
    Molar Volume: 154.7±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000306  (Modified Grain method)
    Subcooled liquid VP: 0.00104 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):  22.25
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.97 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 :   8.31E-006  atm-m3/mole
   Group Method:   3.30E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.297E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -3.469  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.429
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7927
   Biowin2 (Non-Linear Model)     :   0.9352
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7384  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6620  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4467
   Biowin6 (MITI Non-Linear Model):   0.4018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1745
 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):  0.139 Pa (0.00104 mm Hg)
  Log Koa (Koawin est  ): 7.429
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E-005 
       Octanol/air (Koa) model:  6.59E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000781 
       Mackay model           :  0.00173 
       Octanol/air (Koa) model:  0.000527 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.8200 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.028 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): 0.00125 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4737
      Log Koc:  3.676 

 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 = 2.350 (BCF = 223.8)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      25.33  hours   (1.055 days)
    Half-Life from Model Lake :      389.5  hours   (16.23 days)

 Removal In Wastewater Treatment:
    Total removal:              29.34  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.77  percent
    Total to Air:                1.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0527          1.02         1000       
   Water     15.3            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  3.29            8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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