ChemSpider 2D Image | (3R,5S)-1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol | C22H30O7

(3R,5S)-1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol

  • Molecular FormulaC22H30O7
  • Average mass406.469 Da
  • Monoisotopic mass406.199158 Da
  • ChemSpider ID10187808

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3R,5S)-1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptandiol [German] [ACD/IUPAC Name]
(3R,5S)-1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol [ACD/IUPAC Name]
(3R,5S)-1-(4-Hydroxy-3,5-diméthoxyphényl)-7-(4-hydroxy-3-méthoxyphényl)-3,5-heptanediol [French] [ACD/IUPAC Name]
3,5-Heptanediol, 1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-, (3R,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: 644.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.0±3.0 kJ/mol
Flash Point: 343.9±31.5 °C
Index of Refraction: 1.582
Molar Refractivity: 110.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 1.31
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 21.22
ACD/KOC (pH 5.5): 309.99
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 21.15
ACD/KOC (pH 7.4): 308.93
Polar Surface Area: 109 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 330.1±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4E-015  (Modified Grain method)
    Subcooled liquid VP: 8.37E-013 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):  7.091
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  129.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.87E-021  atm-m3/mole
   Group Method:   3.08E-021  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.017E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -18.492  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.532
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6082
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4095  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6939  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5171
   Biowin6 (MITI Non-Linear Model):   0.3193
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5839
 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):  1.12E-010 Pa (8.37E-013 mm Hg)
  Log Koa (Koawin est  ): 21.532
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.69E+004 
       Octanol/air (Koa) model:  8.36E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.1308 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.558 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  4720
      Log Koc:  3.674 

 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 = 0.990 (BCF = 9.77)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  7.87E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.5E+017  hours   (6.25E+015 days)
    Half-Life from Model Lake : 1.636E+018  hours   (6.818E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       1.02e-007       1.12         1000       
   Water     12.7            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.316           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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