ChemSpider 2D Image | (5S)-1,7-Bis(3,4-dihydroxyphenyl)-5-hydroxy-3-heptanone | C19H22O6

(5S)-1,7-Bis(3,4-dihydroxyphenyl)-5-hydroxy-3-heptanone

  • Molecular FormulaC19H22O6
  • Average mass346.374 Da
  • Monoisotopic mass346.141632 Da
  • ChemSpider ID8103823

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(5S)-1,7-Bis(3,4-dihydroxyphenyl)-5-hydroxy-3-heptanon [German] [ACD/IUPAC Name]
(5S)-1,7-Bis(3,4-dihydroxyphenyl)-5-hydroxy-3-heptanone [ACD/IUPAC Name]
(5S)-1,7-Bis(3,4-dihydroxyphényl)-5-hydroxy-3-heptanone [French] [ACD/IUPAC Name]
3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-5-hydroxy-, (5S)- [ACD/Index Name]
(5s)-1,7-bis-(3,4-dihydroxyphenyl)-5-hydroxyheptane-3-one
[41137-86-4] [RN]
41137-86-4 [RN]
Hirsutanonol
MFCD20274780

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

Density: 1.4±0.1 g/cm3
Boiling Point: 679.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.8±3.0 kJ/mol
Flash Point: 378.8±28.0 °C
Index of Refraction: 1.648
Molar Refractivity: 92.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 0.88
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 5.78
ACD/KOC (pH 5.5): 122.15
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 5.70
ACD/KOC (pH 7.4): 120.44
Polar Surface Area: 118 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 69.6±3.0 dyne/cm
Molar Volume: 254.2±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.81E-014  (Modified Grain method)
    Subcooled liquid VP: 6.87E-012 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):  2912
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  962.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.30E-027  atm-m3/mole
   Group Method:   3.01E-028  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.963E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -24.755  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3208
   Biowin2 (Non-Linear Model)     :   0.9719
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6470  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4769  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2529
   Biowin6 (MITI Non-Linear Model):   0.1169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0042
 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):  9.16E-010 Pa (6.87E-012 mm Hg)
  Log Koa (Koawin est  ): 26.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.28E+003 
       Octanol/air (Koa) model:  6.84E+013 
   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 = 155.2217 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.827 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    :  1.43E+004
      Log Koc:  4.155 

 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 = -0.052 (BCF = 0.8874)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-028 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  3.62E+024  hours   (1.508E+023 days)
    Half-Life from Model Lake : 3.949E+025  hours   (1.646E+024 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       6.5e-016        1.65         1000       
   Water     29.1            900          1000       
   Soil      70.8            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.27e+003 hr

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