ChemSpider 2D Image | 2-[(10Z,13E)-10,13-Heptadecadien-1-yl]-1,4-benzenediol | C23H36O2

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

  • Molecular FormulaC23H36O2
  • Average mass344.531 Da
  • Monoisotopic mass344.271515 Da
  • ChemSpider ID9166752

  • 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)-10,13-heptadecadien-1-yl]- [ACD/Index Name]
2-[(10Z,13E)-10,13-Heptadecadien-1-yl]-1,4-benzenediol [ACD/IUPAC Name]
2-[(10Z,13E)-10,13-Heptadécadién-1-yl]-1,4-benzènediol [French] [ACD/IUPAC Name]
2-[(10Z,13E)-10,13-Heptadecadien-1-yl]-1,4-benzoldiol [German] [ACD/IUPAC Name]
10'(Z),13'(E)-Heptadecadienylhydroquinone
2-[(10Z,13E)-heptadeca-10,13-dien-1-yl]benzene-1,4-diol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL464639/

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

Density: 1.0±0.1 g/cm3
Boiling Point: 489.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.5±3.0 kJ/mol
Flash Point: 211.0±19.2 °C
Index of Refraction: 1.529
Molar Refractivity: 109.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 8.57
ACD/LogD (pH 5.5): 7.30
ACD/BCF (pH 5.5): 208050.44
ACD/KOC (pH 5.5): 223007.53
ACD/LogD (pH 7.4): 7.30
ACD/BCF (pH 7.4): 207913.20
ACD/KOC (pH 7.4): 222860.42
Polar Surface Area: 40 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 353.9±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) =  9.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-010  (Modified Grain method)
    Subcooled liquid VP: 8.17E-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):  0.0005159
       log Kow used: 9.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0036209 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 :   4.63E-009  atm-m3/mole
   Group Method:   1.65E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.441E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.01  (KowWin est)
  Log Kaw used:  -6.723  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9782
   Biowin2 (Non-Linear Model)     :   0.9133
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7740  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6306  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3533
   Biowin6 (MITI Non-Linear Model):   0.2058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1839
 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):  1.09E-006 Pa (8.17E-009 mm Hg)
  Log Koa (Koawin est  ): 15.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.75 
       Octanol/air (Koa) model:  1.33E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 185.6791 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 200.8791 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.691 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.639 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    40.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.993 (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 = 0.560 (BCF = 3.628)
       log Kow used: 9.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.586E+005  hours   (2.744E+004 days)
    Half-Life from Model Lake : 7.185E+006  hours   (2.994E+005 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       0.0221          0.599        1000       
   Water     3.72            360          1000       
   Soil      28.5            720          1000       
   Sediment  67.7            3.24e+003    0          
     Persistence Time: 1.25e+003 hr

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