ChemSpider 2D Image | Favan-3-ol | C15H14O2

Favan-3-ol

  • Molecular FormulaC15H14O2
  • Average mass226.270 Da
  • Monoisotopic mass226.099380 Da
  • ChemSpider ID2938726

More details:






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

2H-1-Benzopyran-3-ol, 3,4-dihydro-2-phenyl- [ACD/Index Name]
2-phenyl-3,4-dihydro-2H-chromen-3-ol
2-Phenyl-3-chromanol [ACD/IUPAC Name]
2-Phenyl-3-chromanol [German] [ACD/IUPAC Name]
2-Phényl-3-chromanol [French] [ACD/IUPAC Name]
3-FLAVANOL, CIS-
3-FLAVANOL, CIS-(-)-
3-FLAVANOL, CIS-(+)-
3-FLAVANOL, TRANS-
3-FLAVANOL, TRANS-(-)-
More...

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

4XZ3RL53CZ [DBID]
C0D8VIF15V [DBID]
C15598 [DBID]
HPJ19AX27F [DBID]
UCS8FM0GPC [DBID]
V4O52XH7Q5 [DBID]
YM11H4D4UI [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 394.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 185.4±22.1 °C
Index of Refraction: 1.618
Molar Refractivity: 66.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 147.38
ACD/KOC (pH 5.5): 1240.99
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 147.38
ACD/KOC (pH 7.4): 1240.99
Polar Surface Area: 29 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 188.5±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.7E-007  (Modified Grain method)
    Subcooled liquid VP: 2.77E-006 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):  234.1
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.741 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.08E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.706E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -7.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.705
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1132
   Biowin2 (Non-Linear Model)     :   0.9961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7481  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6642  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4163
   Biowin6 (MITI Non-Linear Model):   0.3566
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4569
 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):  0.000369 Pa (2.77E-006 mm Hg)
  Log Koa (Koawin est  ): 10.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00812 
       Octanol/air (Koa) model:  0.0124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.227 
       Mackay model           :  0.394 
       Octanol/air (Koa) model:  0.499 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.9419 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.254 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.31 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  789.5
      Log Koc:  2.897 

 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 = 1.684 (BCF = 48.29)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  6.08E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.449E+006  hours   (6.036E+004 days)
    Half-Life from Model Lake :  1.58E+007  hours   (6.584E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       0.00591         4.51         1000       
   Water     12.7            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.362           8.1e+003     0          
     Persistence Time: 1.76e+003 hr




                    

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