ChemSpider 2D Image | crotafuran E | C20H18O6

crotafuran E

  • Molecular FormulaC20H18O6
  • Average mass354.353 Da
  • Monoisotopic mass354.110352 Da
  • ChemSpider ID555101

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2R)-2-[(5bR,11bR)-9-Hydroxy-5b,11b-dihydro-6H-furo[2',3':6,7][1]benzofuro[3,2-c]chromen-2-yl]-1,2-propandiol [German] [ACD/IUPAC Name]
(2R)-2-[(5bR,11bR)-9-Hydroxy-5b,11b-dihydro-6H-furo[2',3':6,7][1]benzofuro[3,2-c]chromen-2-yl]-1,2-propanediol [ACD/IUPAC Name]
(2R)-2-[(5bR,11bR)-9-Hydroxy-5b,11b-dihydro-6H-furo[2',3':6,7][1]benzofuro[3,2-c]chromén-2-yl]-1,2-propanediol [French] [ACD/IUPAC Name]
(2R)-2-[(5bR,11bR)-9-Hydroxy-5b,11b-dihydro-6H-furo[2',3':6,7][1]benzofuro[3,2-c]chromen-2-yl]propane-1,2-diol
1,2-Propanediol, 2-[(5bR,11bR)-5b,11b-dihydro-9-hydroxy-6H-furo[2',3':6,7]benzofuro[3,2-c][1]benzopyran-2-yl]-, (2R)- [ACD/Index Name]
crotafuran E
rel-(2R)-2-[(5bR,11bR)-9-hydroxy-5b,11b-dihydro-6H-furo[2',3':6,7][1]benzofuro[3,2-c]chromen-2-yl]propane-1,2-diol
2-(9-Hydroxy-5b,11b-dihydro-6H-3,7,12-trioxa-benzo[a]cyclopenta[i]fluoren-2-yl)-propane-1,2-diol
5'-(1-Methyl-1,2-dihydroxyethyl)-furo[2',3':9,10]pterocarpan-3-ol

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

Density: 1.5±0.1 g/cm3
Boiling Point: 578.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.1±3.0 kJ/mol
Flash Point: 303.9±30.1 °C
Index of Refraction: 1.693
Molar Refractivity: 93.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.48
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 18.33
ACD/KOC (pH 5.5): 279.07
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 18.17
ACD/KOC (pH 7.4): 276.71
Polar Surface Area: 92 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 68.7±3.0 dyne/cm
Molar Volume: 242.9±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.45E-014  (Modified Grain method)
    Subcooled liquid VP: 1.01E-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):  119.4
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  183.37 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.61E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.909E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -15.453  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.113
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9879
   Biowin2 (Non-Linear Model)     :   0.9662
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2292  (months      )
   Biowin4 (Primary Survey Model) :   3.4379  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4407
   Biowin6 (MITI Non-Linear Model):   0.2251
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2769
 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):  1.35E-009 Pa (1.01E-011 mm Hg)
  Log Koa (Koawin est  ): 18.113
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E+003 
       Octanol/air (Koa) model:  3.18E+005 
   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 = 435.0276 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.703 Min
   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    :  855.1
      Log Koc:  2.932 

 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 = 0.696 (BCF = 4.962)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  8.61E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.28E+014  hours   (5.334E+012 days)
    Half-Life from Model Lake : 1.396E+015  hours   (5.818E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       6.14e-006       0.59         1000       
   Water     13              1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  0.153           1.3e+004     0          
     Persistence Time: 2.49e+003 hr

Click to predict properties on the Chemicalize site


Advertisement