ChemSpider 2D Image | Cycloolivil | C20H24O7

Cycloolivil

  • Molecular FormulaC20H24O7
  • Average mass376.400 Da
  • Monoisotopic mass376.152191 Da
  • ChemSpider ID4475352
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(2S,3S,4S)-4-(4-Hydroxy-3-méthoxyphényl)-2,3-bis(hydroxyméthyl)-7-méthoxy-1,2,3,4-tétrahydro-2,6-naphtalènediol [French] [ACD/IUPAC Name]
(2S,3S,4S)-4-(4-Hydroxy-3-methoxyphenyl)-2,3-bis(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydro-2,6-naphthalenediol [ACD/IUPAC Name]
(2S,3S,4S)-4-(4-Hydroxy-3-methoxyphenyl)-2,3-bis(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydro-2,6-naphthalindiol [German] [ACD/IUPAC Name]
2,3-Naphthalenedimethanol, 1,2,3,4-tetrahydro-3,7-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-methoxy-, (1S,2S,3S)- [ACD/Index Name]
Cycloolivil
(+)-cycloolivil
(2S,3S,4S)-4-(4-hydroxy-3-methoxyphenyl)-2,3-bis(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalene-2,6-diol
[3064-05-9]
3064-05-9 [RN]
CHEMBL516536
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 623.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.1±3.0 kJ/mol
Flash Point: 331.0±31.5 °C
Index of Refraction: 1.628
Molar Refractivity: 98.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 0.95
ACD/LogD (pH 5.5): 0.85
ACD/BCF (pH 5.5): 2.59
ACD/KOC (pH 5.5): 68.85
ACD/LogD (pH 7.4): 0.85
ACD/BCF (pH 7.4): 2.58
ACD/KOC (pH 7.4): 68.59
Polar Surface Area: 120 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 63.2±3.0 dyne/cm
Molar Volume: 277.9±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) =  0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.16E-016  (Modified Grain method)
    Subcooled liquid VP: 1E-013 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):  1382
       log Kow used: 0.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32170 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.491E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.57  (KowWin est)
  Log Kaw used:  -19.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.831
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3067
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3220  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5067  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5889
   Biowin6 (MITI Non-Linear Model):   0.3091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5368
 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):  1.33E-011 Pa (1E-013 mm Hg)
  Log Koa (Koawin est  ): 19.831
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E+005 
       Octanol/air (Koa) model:  1.66E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.3387 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.832 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1399
      Log Koc:  3.146 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.477E+017  hours   (3.532E+016 days)
    Half-Life from Model Lake : 9.248E+018  hours   (3.853E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.65e-007       1.66         1000       
   Water     44              900          1000       
   Soil      55.9            1.8e+003     1000       
   Sediment  0.0877          8.1e+003     0          
     Persistence Time: 1.01e+003 hr




                    

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