ChemSpider 2D Image | (R)-[(3R,4S,5S)-5-(1,3-Benzodioxol-5-yl)-4-methyltetrahydro-3-furanyl](3,4-dimethoxyphenyl)methanol | C21H24O6

(R)-[(3R,4S,5S)-5-(1,3-Benzodioxol-5-yl)-4-methyltetrahydro-3-furanyl](3,4-dimethoxyphenyl)methanol

  • Molecular FormulaC21H24O6
  • Average mass372.412 Da
  • Monoisotopic mass372.157288 Da
  • ChemSpider ID166890

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(R)-[(3R,4S,5S)-5-(1,3-Benzodioxol-5-yl)-4-methyltetrahydro-3-furanyl](3,4-dimethoxyphenyl)methanol [ACD/IUPAC Name]
(R)-[(3R,4S,5S)-5-(1,3-Benzodioxol-5-yl)-4-methyltetrahydro-3-furanyl](3,4-dimethoxyphenyl)methanol [German] [ACD/IUPAC Name]
(R)-[(3R,4S,5S)-5-(1,3-Benzodioxol-5-yl)-4-méthyltétrahydro-3-furanyl](3,4-diméthoxyphényl)méthanol [French] [ACD/IUPAC Name]
3-Furanmethanol, 5-(1,3-benzodioxol-5-yl)-α-(3,4-dimethoxyphenyl)tetrahydro-4-methyl-, (αR,3R,4S,5S)- [ACD/Index Name]
(r)-[(3r,4s,5s)-5-(1,3-benzodioxol-5-yl)-4-methyltetrahydrofuran-3-yl](3,4-dimethoxyphenyl)methanol
101205-03-2 [RN]
2,3,6,7-Tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-1-ol [ACD/IUPAC Name]
Magnostellin C

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

Density: 1.2±0.1 g/cm3
Boiling Point: 518.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.2±3.0 kJ/mol
Flash Point: 267.2±30.1 °C
Index of Refraction: 1.578
Molar Refractivity: 99.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 73.61
ACD/KOC (pH 5.5): 755.04
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 73.61
ACD/KOC (pH 7.4): 755.04
Polar Surface Area: 66 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 299.7±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-011  (Modified Grain method)
    Subcooled liquid VP: 1.12E-009 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):  350.8
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  527.67 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.193E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -12.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0493
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3939  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5649  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2717
   Biowin6 (MITI Non-Linear Model):   0.0172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2810
 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):  1.49E-007 Pa (1.12E-009 mm Hg)
  Log Koa (Koawin est  ): 13.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.1 
       Octanol/air (Koa) model:  20.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 350.4780 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.973 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.111 (BCF = 1.292)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.891E+010  hours   (2.038E+009 days)
    Half-Life from Model Lake : 5.336E+011  hours   (2.223E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  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       0.00024         0.583        1000       
   Water     25              900          1000       
   Soil      75              1.8e+003     1000       
   Sediment  0.0863          8.1e+003     0          
     Persistence Time: 1.36e+003 hr

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