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Search term: MF = 'C_{28}H_{32}O_{7}'
ChemSpider 2D Image | (2R,5S)-2-[3-(Benzyloxy)-4,5-dimethoxyphenyl]-5-(3,4,5-trimethoxyphenyl)tetrahydrofuran | C28H32O7

(2R,5S)-2-[3-(Benzyloxy)-4,5-dimethoxyphenyl]-5-(3,4,5-trimethoxyphenyl)tetrahydrofuran

  • Molecular FormulaC28H32O7
  • Average mass480.549 Da
  • Monoisotopic mass480.214813 Da
  • ChemSpider ID8680302

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,5S)-2-[3-(Benzyloxy)-4,5-dimethoxyphenyl]-5-(3,4,5-trimethoxyphenyl)tetrahydrofuran [ACD/IUPAC Name]
(2R,5S)-2-[3-(Benzyloxy)-4,5-dimethoxyphenyl]-5-(3,4,5-trimethoxyphenyl)tetrahydrofuran [German] [ACD/IUPAC Name]
(2R,5S)-2-[3-(Benzyloxy)-4,5-diméthoxyphényl]-5-(3,4,5-triméthoxyphényl)tétrahydrofurane [French] [ACD/IUPAC Name]
Furan, 2-[3,4-dimethoxy-5-(phenylmethoxy)phenyl]tetrahydro-5-(3,4,5-trimethoxyphenyl)-, (2R,5S)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 593.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.2±3.0 kJ/mol
Flash Point: 231.7±30.0 °C
Index of Refraction: 1.560
Molar Refractivity: 133.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 786.43
ACD/KOC (pH 5.5): 4114.48
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 786.43
ACD/KOC (pH 7.4): 4114.48
Polar Surface Area: 65 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 412.8±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.14E-012  (Modified Grain method)
    Subcooled liquid VP: 8.74E-010 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):  0.05816
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0004456 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.501E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -13.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.050
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0910
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8018  (months      )
   Biowin4 (Primary Survey Model) :   3.6123  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4956
   Biowin6 (MITI Non-Linear Model):   0.1874
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4272
 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):  1.17E-007 Pa (8.74E-010 mm Hg)
  Log Koa (Koawin est  ): 18.050
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.7 
       Octanol/air (Koa) model:  2.75E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.2856 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.557 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.478E+007
      Log Koc:  7.170 

 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 = 3.100 (BCF = 1259)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.755E+011  hours   (2.815E+010 days)
    Half-Life from Model Lake : 7.369E+012  hours   (3.071E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.05  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       1.23e-005       1.11         1000       
   Water     6.38            1.44e+003    1000       
   Soil      76.5            2.88e+003    1000       
   Sediment  17.1            1.3e+004     0          
     Persistence Time: 3.43e+003 hr

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