ChemSpider 2D Image | Rotundifuran | C22H34O4

Rotundifuran

  • Molecular FormulaC22H34O4
  • Average mass362.503 Da
  • Monoisotopic mass362.245697 Da
  • ChemSpider ID8017641
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(1R,3R,4R,4aS,8aS)-4-[2-(3-Furyl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyldecahydro-1-naphthalenyl acetate [ACD/IUPAC Name]
(1R,3R,4R,4aS,8aS)-4-[2-(3-Furyl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyldecahydro-1-naphthalinyl-acetat [German] [ACD/IUPAC Name]
1,4-Naphthalenediol, 1-[2-(3-furanyl)ethyl]decahydro-2,5,5,8a-tetramethyl-, 4-acetate, (1R,2R,4R,4aS,8aS)- [ACD/Index Name]
50656-65-0 [RN]
Acétate de (1R,3R,4R,4aS,8aS)-4-[2-(3-furyl)éthyl]-4-hydroxy-3,4a,8,8-tétraméthyldécahydro-1-naphtalényle [French] [ACD/IUPAC Name]
Rotundifuran
(1R,3R,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyldecahydronaphthalen-1-yl acetate
[(1R,3R,4R,4aS,8aS)-4-(2-furan-3-ylethyl)-4-hydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
[(1R,3R,4R,4aS,8aS)-4-(2-furan-3-ylethyl)-4-hydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] ethanoate
[(1R,3R,4R,4aS,8aS)-4-[2-(3-furyl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-decalin-1-yl] acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

T2UY9AYG4O [DBID]
UNII:T2UY9AYG4O [DBID]
UNII-T2UY9AYG4O [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 432.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.6±3.0 kJ/mol
Flash Point: 215.6±25.9 °C
Index of Refraction: 1.525
Molar Refractivity: 101.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.80
ACD/LogD (pH 5.5): 5.32
ACD/BCF (pH 5.5): 6508.57
ACD/KOC (pH 5.5): 18676.03
ACD/LogD (pH 7.4): 5.32
ACD/BCF (pH 7.4): 6508.57
ACD/KOC (pH 7.4): 18676.03
Polar Surface Area: 60 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 42.0±5.0 dyne/cm
Molar Volume: 332.5±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) =  5.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.24E-009  (Modified Grain method)
    Subcooled liquid VP: 8.18E-008 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):  0.1573
       log Kow used: 5.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.7324 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.04E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.825E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.89  (KowWin est)
  Log Kaw used:  -6.541  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.431
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2520
   Biowin2 (Non-Linear Model)     :   0.0659
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8271  (months      )
   Biowin4 (Primary Survey Model) :   3.0248  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3169
   Biowin6 (MITI Non-Linear Model):   0.0485
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1364
 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):  1.09E-005 Pa (8.18E-008 mm Hg)
  Log Koa (Koawin est  ): 12.431
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.275 
       Octanol/air (Koa) model:  0.662 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.909 
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.0279 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.987 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.933 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.694E+004
      Log Koc:  4.229 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.014E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.184  days   
  Kb Half-Life at pH 7:       7.288  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.835 (BCF = 6838)
       log Kow used: 5.89 (estimated)

 Volatilization from Water:
    Henry LC:  7.04E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.583E+005  hours   (6598 days)
    Half-Life from Model Lake : 1.728E+006  hours   (7.198E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              91.62  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.86  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       0.0213          1.97         1000       
   Water     3.3             1.44e+003    1000       
   Soil      41.1            2.88e+003    1000       
   Sediment  55.6            1.3e+004     0          
     Persistence Time: 3.76e+003 hr




                    

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