ChemSpider 2D Image | (r)-4-chromanol | C9H10O2

(r)-4-chromanol

  • Molecular FormulaC9H10O2
  • Average mass150.174 Da
  • Monoisotopic mass150.068085 Da
  • ChemSpider ID556039

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4R)-3,4-dihydro-2H-chromen-4-ol
(4R)-4-Chromanol [German] [ACD/IUPAC Name]
(4R)-4-Chromanol [ACD/IUPAC Name]
(4R)-4-Chromanol [French] [ACD/IUPAC Name]
(r)-4-chromanol
120523-16-2 [RN]
2H-1-Benzopyran-4-ol, 3,4-dihydro-, (4R)- [ACD/Index Name]
(+)-(R)-4-Chromanol
(4R)-3,4-dihydro-2H-1-benzopyran-4-ol
(R)-chroman-4-ol
More...

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

ZINC03860965 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 266.6±29.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.3±3.0 kJ/mol
    Flash Point: 121.8±18.5 °C
    Index of Refraction: 1.584
    Molar Refractivity: 41.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.28
    ACD/LogD (pH 5.5): 1.44
    ACD/BCF (pH 5.5): 7.37
    ACD/KOC (pH 5.5): 145.42
    ACD/LogD (pH 7.4): 1.44
    ACD/BCF (pH 7.4): 7.37
    ACD/KOC (pH 7.4): 145.42
    Polar Surface Area: 29 Å2
    Polarizability: 16.5±0.5 10-24cm3
    Surface Tension: 46.6±3.0 dyne/cm
    Molar Volume: 124.3±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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000783  (Modified Grain method)
    Subcooled liquid VP: 0.00132 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):  1.384e+004
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9836.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.53E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.118E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -6.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.972
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9667
   Biowin2 (Non-Linear Model)     :   0.9858
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9691  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8376  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6843
   Biowin6 (MITI Non-Linear Model):   0.8498
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5582
 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):  0.176 Pa (0.00132 mm Hg)
  Log Koa (Koawin est  ): 7.972
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E-005 
       Octanol/air (Koa) model:  2.3E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000615 
       Mackay model           :  0.00136 
       Octanol/air (Koa) model:  0.00184 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.3977 E-12 cm3/molecule-sec
      Half-Life =     0.236 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.827 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.9
      Log Koc:  1.320 

 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 = 0.425 (BCF = 2.663)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  7.53E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.529E+004  hours   (3970 days)
    Half-Life from Model Lake :  1.04E+006  hours   (4.332E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.128           5.65         1000       
   Water     31.3            360          1000       
   Soil      68.5            720          1000       
   Sediment  0.073           3.24e+003    0          
     Persistence Time: 573 hr

    Click to predict properties on the Chemicalize site


    Advertisement