ChemSpider 2D Image | 12,13-deoxyroridin E | C29H38O7

12,13-deoxyroridin E

  • Molecular FormulaC29H38O7
  • Average mass498.608 Da
  • Monoisotopic mass498.261749 Da
  • ChemSpider ID8800513

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1R,3R,8R,12E,17R,18E,20Z,24R,25S)-17-[(1R)-1-Hydroxyethyl]-5,13,25-trimethyl-26-methylen-2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraen-11,22-dion [German] [ACD/IUPAC Name]
(1R,3R,8R,12E,17R,18E,20Z,24R,25S)-17-[(1R)-1-Hydroxyethyl]-5,13,25-trimethyl-26-methylene-2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-11,22-dione [ACD/IUPAC Name]
(1R,3R,8R,12E,17R,18E,20Z,24R,25S)-17-[(1R)-1-Hydroxyéthyl]-5,13,25-triméthyl-26-méthylène-2,10,16,23-tétraoxatétracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tétraène-11,22-dione [French] [ACD/IUPAC Name]
12,13-deoxyroridin E
16,18-Methano-1H,3H,23H-[1,6,12]trioxacyclooctadecino[3,4-d][1]benzopyran-3,14(9H)-dione, 6,7,16,16a,17,18,19a,22-octahydro-9-[(1R)-1-hydroxyethyl]-5,16a,21-trimethyl-17-methylene-, (4E,9R,10E,12Z,16R ,16aS,18R,19aR,23aR)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL475690/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 709.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.1 mmHg at 25°C
Enthalpy of Vaporization: 118.6±6.0 kJ/mol
Flash Point: 232.0±26.4 °C
Index of Refraction: 1.567
Molar Refractivity: 135.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 298.74
ACD/KOC (pH 5.5): 2057.87
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 7.4): 298.74
ACD/KOC (pH 7.4): 2057.87
Polar Surface Area: 91 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 48.2±5.0 dyne/cm
Molar Volume: 415.0±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) =  0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  644.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.32E-018  (Modified Grain method)
    Subcooled liquid VP: 5.52E-015 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):  413.7
       log Kow used: 0.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6376 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.84E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.319E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.89  (KowWin est)
  Log Kaw used:  -12.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.443
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0453
   Biowin2 (Non-Linear Model)     :   0.0061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0961  (months      )
   Biowin4 (Primary Survey Model) :   3.3894  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3841
   Biowin6 (MITI Non-Linear Model):   0.0136
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5050
 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):  7.36E-013 Pa (5.52E-015 mm Hg)
  Log Koa (Koawin est  ): 13.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.08E+006 
       Octanol/air (Koa) model:  6.81 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 284.5272 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.066 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    56.796249 E-17 cm3/molecule-sec
      Half-Life =     0.020 Days (at 7E11 mol/cm3)
      Half-Life =     29.055 Min
   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    :  1073
      Log Koc:  3.030 

 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: 0.89 (estimated)

 Volatilization from Water:
    Henry LC:  6.84E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.911E+011  hours   (7.964E+009 days)
    Half-Life from Model Lake : 2.085E+012  hours   (8.688E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.0194          0.315        1000       
   Water     51.2            1.44e+003    1000       
   Soil      48.7            2.88e+003    1000       
   Sediment  0.107           1.3e+004     0          
     Persistence Time: 767 hr

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