ChemSpider 2D Image | (3beta,24R)-24-Hydroperoxydammar-25-ene-3,20-diol | C30H52O4

(3β,24R)-24-Hydroperoxydammar-25-ene-3,20-diol

  • Molecular FormulaC30H52O4
  • Average mass476.732 Da
  • Monoisotopic mass476.386566 Da
  • ChemSpider ID13082700
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

(3β,24R)-24-Hydroperoxydammar-25-en-3,20-diol [German] [ACD/IUPAC Name]
(3β,24R)-24-Hydroperoxydammar-25-ene-3,20-diol [ACD/IUPAC Name]
(3β,24R)-24-Hydroperoxydammar-25-ène-3,20-diol [French] [ACD/IUPAC Name]
Dammar-25-ene-3,20-diol, 24-hydroperoxy-, (3β,24R)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 584.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.3±6.0 kJ/mol
Flash Point: 307.3±28.7 °C
Index of Refraction: 1.523
Molar Refractivity: 138.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.57
ACD/LogD (pH 5.5): 7.72
ACD/BCF (pH 5.5): 436220.09
ACD/KOC (pH 5.5): 378855.47
ACD/LogD (pH 7.4): 7.72
ACD/BCF (pH 7.4): 436168.38
ACD/KOC (pH 7.4): 378810.56
Polar Surface Area: 70 Å2
Polarizability: 54.9±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 453.2±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) =  7.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.29E-014  (Modified Grain method)
    Subcooled liquid VP: 1.22E-011 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):  0.0002594
       log Kow used: 7.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0066995 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.247E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.72  (KowWin est)
  Log Kaw used:  -7.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2403
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2450  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5222  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0765
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2831
 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):  1.63E-009 Pa (1.22E-011 mm Hg)
  Log Koa (Koawin est  ): 15.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E+003 
       Octanol/air (Koa) model:  281 
   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 = 102.5621 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.251 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  8.041E+005
      Log Koc:  5.905 

 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 = 3.829 (BCF = 6744)
       log Kow used: 7.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.141E+006  hours   (4.756E+004 days)
    Half-Life from Model Lake : 1.245E+007  hours   (5.188E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.00878         2.26         1000       
   Water     0.751           4.32e+003    1000       
   Soil      40.9            8.64e+003    1000       
   Sediment  58.3            3.89e+004    0          
     Persistence Time: 1.09e+004 hr




                    

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