ChemSpider 2D Image | Demethylvestitol | C15H14O4

Demethylvestitol

  • Molecular FormulaC15H14O4
  • Average mass258.269 Da
  • Monoisotopic mass258.089203 Da
  • ChemSpider ID509323

More details:

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

(±)-demethylvestitol
1,3-Benzenediol, 4-(3,4-dihydro-7-hydroxy-2H-1-benzopyran-3-yl)- [ACD/Index Name]
4-(7-Hydroxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzenediol [ACD/IUPAC Name]
4-(7-Hydroxy-3,4-dihydro-2H-chromén-3-yl)-1,3-benzènediol [French] [ACD/IUPAC Name]
4-(7-Hydroxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzoldiol [German] [ACD/IUPAC Name]
65332-45-8 [RN]
Demethylvestitol
DEMETHYLVESTITOL, (±)-
DEMETHYLVESTITOL, (R)-
DEMETHYLVESTITOL, (S)-
More...

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

3YG211N26G [DBID]
UNII:3YG211N26G [DBID]
0M77LRT61C [DBID]
A573928L5Y [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 490.9±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±3.0 kJ/mol
Flash Point: 250.7±25.7 °C
Index of Refraction: 1.674
Molar Refractivity: 70.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 52.39
ACD/KOC (pH 5.5): 591.87
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 51.78
ACD/KOC (pH 7.4): 584.99
Polar Surface Area: 70 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 68.1±3.0 dyne/cm
Molar Volume: 186.8±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-009  (Modified Grain method)
    Subcooled liquid VP: 7.18E-008 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):  151.5
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  109.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-017  atm-m3/mole
   Group Method:   3.01E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.060E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -15.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.307
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2133
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5897  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5342  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3353
   Biowin6 (MITI Non-Linear Model):   0.2597
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3605
 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):  9.57E-006 Pa (7.18E-008 mm Hg)
  Log Koa (Koawin est  ): 18.307
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.313 
       Octanol/air (Koa) model:  4.98E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.919 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.9283 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.592 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.847E+004
      Log Koc:  4.835 

 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 = 1.759 (BCF = 57.42)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-017 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.126E+013  hours   (1.303E+012 days)
    Half-Life from Model Lake :  3.41E+014  hours   (1.421E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       3.63e-009       1.18         1000       
   Water     12.2            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.429           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

Click to predict properties on the Chemicalize site


Advertisement