Found 3 results

Search term: JRYJEMVPVZEOPW (Found by InChIKey (skeleton match))
ChemSpider 2D Image | Fragransol C | C21H24O5

Fragransol C

  • Molecular FormulaC21H24O5
  • Average mass356.412 Da
  • Monoisotopic mass356.162384 Da
  • ChemSpider ID10252155

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2E)-3-[(2S,3S)-2-(3,4-Dimethoxyphenyl)-2,3-dihydro-7-methoxy-3-methyl-5-benzofuranyl]-2-propen-1-ol
(2E)-3-[(2S,3S)-2-(3,4-Dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-yl]-2-propen-1-ol [ACD/IUPAC Name]
(2E)-3-[(2S,3S)-2-(3,4-Dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-yl]-2-propen-1-ol [German] [ACD/IUPAC Name]
(2E)-3-[(2S,3S)-2-(3,4-Diméthoxyphényl)-7-méthoxy-3-méthyl-2,3-dihydro-1-benzofuran-5-yl]-2-propén-1-ol [French] [ACD/IUPAC Name]
114926-96-4 [RN]
2-Propen-1-ol, 3-[(2S,3S)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-7-methoxy-3-methyl-5-benzofuranyl]-, (2E)- [ACD/Index Name]
Fragransol 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: 494.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.2±3.0 kJ/mol
Flash Point: 252.6±28.7 °C
Index of Refraction: 1.586
Molar Refractivity: 102.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 96.64
ACD/KOC (pH 5.5): 917.42
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 96.64
ACD/KOC (pH 7.4): 917.42
Polar Surface Area: 57 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 304.2±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-011  (Modified Grain method)
    Subcooled liquid VP: 1.36E-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):  5.38
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32233 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.900E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -11.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.524
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3189
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2642  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7029  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6789
   Biowin6 (MITI Non-Linear Model):   0.5550
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7161
 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):  1.81E-007 Pa (1.36E-009 mm Hg)
  Log Koa (Koawin est  ): 15.524
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.5 
       Octanol/air (Koa) model:  820 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.9283 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 166.5283 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.808 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.771 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  3.379E+004
      Log Koc:  4.529 

 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 = 1.835 (BCF = 68.38)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.094E+010  hours   (4.56E+008 days)
    Half-Life from Model Lake : 1.194E+011  hours   (4.975E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       0.000604        1.15         1000       
   Water     10.8            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  3.54            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

Click to predict properties on the Chemicalize site


Advertisement