ChemSpider 2D Image | 3-[2-(Benzyloxy)-4-methoxyphenyl]-2-methoxy-1-phenyl-1-propanol | C24H26O4

3-[2-(Benzyloxy)-4-methoxyphenyl]-2-methoxy-1-phenyl-1-propanol

  • Molecular FormulaC24H26O4
  • Average mass378.461 Da
  • Monoisotopic mass378.183105 Da
  • ChemSpider ID4269061

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

3-[2-(Benzyloxy)-4-methoxyphenyl]-2-methoxy-1-phenyl-1-propanol [ACD/IUPAC Name]
3-[2-(Benzyloxy)-4-methoxyphenyl]-2-methoxy-1-phenyl-1-propanol [German] [ACD/IUPAC Name]
3-[2-(Benzyloxy)-4-méthoxyphényl]-2-méthoxy-1-phényl-1-propanol [French] [ACD/IUPAC Name]
Benzenepropanol, β,4-dimethoxy-α-phenyl-2-(phenylmethoxy)- [ACD/Index Name]
(1R,2S)-2-methoxy-3-(4-methoxy-2-phenylmethoxyphenyl)-1-phenylpropan-1-ol
2-methoxy-3-(4-methoxy-2-phenylmethoxyphenyl)-1-phenylpropan-1-ol
354128-28-2 [RN]
AC1NORKU
AGN-PC-0JYVP2
MAJBYSWTUGYQHM-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-079/15259075 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 530.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.8±3.0 kJ/mol
    Flash Point: 274.7±28.7 °C
    Index of Refraction: 1.586
    Molar Refractivity: 110.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.57
    ACD/LogD (pH 5.5): 5.00
    ACD/BCF (pH 5.5): 3732.55
    ACD/KOC (pH 5.5): 12544.00
    ACD/LogD (pH 7.4): 5.00
    ACD/BCF (pH 7.4): 3732.55
    ACD/KOC (pH 7.4): 12543.98
    Polar Surface Area: 48 Å2
    Polarizability: 43.9±0.5 10-24cm3
    Surface Tension: 44.9±3.0 dyne/cm
    Molar Volume: 329.7±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.19E-012  (Modified Grain method)
    Subcooled liquid VP: 4.89E-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):  1.246
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.43727 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.273E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -11.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.100
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9534
   Biowin2 (Non-Linear Model)     :   0.9819
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3670  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5169  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0751
   Biowin6 (MITI Non-Linear Model):   0.0341
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1576
 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):  6.52E-008 Pa (4.89E-010 mm Hg)
  Log Koa (Koawin est  ): 16.100
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  46 
       Octanol/air (Koa) model:  3.09E+003 
   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 = 234.9008 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.546 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  6948
      Log Koc:  3.842 

 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 = 2.286 (BCF = 193.4)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.117E+010  hours   (4.653E+008 days)
    Half-Life from Model Lake : 1.218E+011  hours   (5.076E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.29  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       0.00151         1.09         1000       
   Water     9.5             900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  11.7            8.1e+003     0          
     Persistence Time: 2.03e+003 hr

    Click to predict properties on the Chemicalize site


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