ChemSpider 2D Image | orthosphenic acid | C30H48O5

orthosphenic acid

  • Molecular FormulaC30H48O5
  • Average mass488.699 Da
  • Monoisotopic mass488.350189 Da
  • ChemSpider ID16738244
  • defined stereocentres - 12 of 12 defined stereocentres


More details:






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

(1R,4S,5R,8S,11R,13R,14S,17R,18S,20R,21R,24R)-20,21-Dihydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosan-11-carbonsäure [German] [ACD/IUPAC Name]
(1R,4S,5R,8S,11R,13R,14S,17R,18S,20R,21R,24R)-20,21-Dihydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid [ACD/IUPAC Name]
5H-3,5a-Methanochryseno[2,1-c]oxepin-12-carboxylic acid, eicosahydro-2,3-dihydroxy-7b,9a,12,13b,15a,16-hexamethyl-, (2R,3R,5aR,7aS,7bR,9aS,12R,13aR,13bS,15aR,15bS,16R)- [ACD/Index Name]
86632-20-4 [RN]
Acide (1R,4S,5R,8S,11R,13R,14S,17R,18S,20R,21R,24R)-20,21-dihydroxy-5,8,11,14,17,24-hexaméthyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tétracosane-11-carboxylique [French] [ACD/IUPAC Name]
orthosphenic acid
(2R,3R,5aR,7aS,7bR,9aS,12R,13aR,13bS,15aR,15bS,16R)-2,3-dihydroxy-7b,9a,12,13b,15a,16-hexamethylicosahydro-3,5a-methanochryseno[2,1-c]oxepine-12(5H)-carboxylic acid
(2R,3R,5aR,7aS,7bR,9aS,12R,13aR,13bS,15aR,15bS,16R)-2,3-dihydroxy-7b,9a,12,13b,15a,16-hexamethylicosahydro-5H-3,5a-methanochryseno[2,1-c]oxepine-12-carboxylic acid
CHEMBL515079
https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:132615

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

Density: 1.2±0.1 g/cm3
Boiling Point: 591.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.3±6.0 kJ/mol
Flash Point: 185.8±19.4 °C
Index of Refraction: 1.578
Molar Refractivity: 135.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.88
ACD/LogD (pH 5.5): 5.45
ACD/BCF (pH 5.5): 5262.43
ACD/KOC (pH 5.5): 9530.74
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 84.43
ACD/KOC (pH 7.4): 152.92
Polar Surface Area: 87 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 52.4±5.0 dyne/cm
Molar Volume: 407.2±5.0 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) =  7.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-015  (Modified Grain method)
    Subcooled liquid VP: 4.87E-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):  0.0004588
       log Kow used: 7.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.074295 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.971E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.80  (KowWin est)
  Log Kaw used:  -12.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.966
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8886
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1502  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5738  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3570
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0416
 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):  6.49E-011 Pa (4.87E-013 mm Hg)
  Log Koa (Koawin est  ): 19.966
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.62E+004 
       Octanol/air (Koa) model:  2.27E+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 =  65.8254 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.950 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1373
      Log Koc:  3.138 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.75E+010  hours   (3.229E+009 days)
    Half-Life from Model Lake : 8.455E+011  hours   (3.523E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.0105          3.9          1000       
   Water     0.704           4.32e+003    1000       
   Soil      44.3            8.64e+003    1000       
   Sediment  55              3.89e+004    0          
     Persistence Time: 1.19e+004 hr




                    

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