ChemSpider 2D Image | 2-[(10Z,13E,15E)-10,13,15-Heptadecatrien-1-yl]-1,4-benzenediol | C23H34O2

2-[(10Z,13E,15E)-10,13,15-Heptadecatrien-1-yl]-1,4-benzenediol

  • Molecular FormulaC23H34O2
  • Average mass342.515 Da
  • Monoisotopic mass342.255890 Da
  • ChemSpider ID9899675

  • Double-bond stereo - Double-bond stereo

More details:

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

1,4-Benzenediol, 2-[(10Z,13E,15E)-10,13,15-heptadecatrien-1-yl]- [ACD/Index Name]
2-[(10Z,13E,15E)-10,13,15-Heptadecatrien-1-yl]-1,4-benzenediol [ACD/IUPAC Name]
2-[(10Z,13E,15E)-10,13,15-Heptadécatrién-1-yl]-1,4-benzènediol [French] [ACD/IUPAC Name]
2-[(10Z,13E,15E)-10,13,15-Heptadecatrien-1-yl]-1,4-benzoldiol [German] [ACD/IUPAC Name]
10'(Z),13'(E),15'(E)-Heptadecatrienylhydroquinone
2-[(10Z,13E,15E)-heptadeca-10,13,15-trien-1-yl]benzene-1,4-diol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL464638/

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

Density: 1.0±0.1 g/cm3
Boiling Point: 499.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.7±3.0 kJ/mol
Flash Point: 217.2±19.2 °C
Index of Refraction: 1.541
Molar Refractivity: 109.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 8.19
ACD/LogD (pH 5.5): 6.86
ACD/BCF (pH 5.5): 95584.65
ACD/KOC (pH 5.5): 127802.61
ACD/LogD (pH 7.4): 6.86
ACD/BCF (pH 7.4): 95521.60
ACD/KOC (pH 7.4): 127718.30
Polar Surface Area: 40 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 347.6±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) =  8.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-010  (Modified Grain method)
    Subcooled liquid VP: 6.44E-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):  0.0008097
       log Kow used: 8.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0079633 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.32E-009  atm-m3/mole
   Group Method:   3.01E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.069E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.79  (KowWin est)
  Log Kaw used:  -6.867  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.657
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9792
   Biowin2 (Non-Linear Model)     :   0.9155
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7785  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6335  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2728
   Biowin6 (MITI Non-Linear Model):   0.1097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0151
 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):  8.59E-007 Pa (6.44E-009 mm Hg)
  Log Koa (Koawin est  ): 15.657
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.49 
       Octanol/air (Koa) model:  1.11E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 268.9501 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 276.5501 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   28.634 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   27.847 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    45.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    52.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    36.672 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    31.735 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.348E+007
      Log Koc:  7.130 

 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 = 0.854 (BCF = 7.149)
       log Kow used: 8.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:   3.6E+006  hours   (1.5E+005 days)
    Half-Life from Model Lake : 3.927E+007  hours   (1.636E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0137          0.373        1000       
   Water     3.72            360          1000       
   Soil      28.6            720          1000       
   Sediment  67.6            3.24e+003    0          
     Persistence Time: 1.25e+003 hr

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