ChemSpider 2D Image | 3,3'-[(4Z)-4-Dodecene-1,12-diyl]di(1,2-benzenediol) | C24H32O4

3,3'-[(4Z)-4-Dodecene-1,12-diyl]di(1,2-benzenediol)

  • Molecular FormulaC24H32O4
  • Average mass384.509 Da
  • Monoisotopic mass384.230072 Da
  • ChemSpider ID4476420

  • Double-bond stereo - Double-bond stereo

More details:

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

1,2-Benzenediol, 3,3'-[(4Z)-4-dodecene-1,12-diyl]bis- [ACD/Index Name]
3,3'-[(4Z)-4-Dodecen-1,12-diyl]di(1,2-benzoldiol) [German] [ACD/IUPAC Name]
3,3'-[(4Z)-4-Dodecene-1,12-diyl]di(1,2-benzenediol) [ACD/IUPAC Name]
3,3'-[(4Z)-4-Dodécène-1,12-diyl]di(1,2-benzènediol) [French] [ACD/IUPAC Name]
Gerronemin B

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

Density: 1.1±0.1 g/cm3
Boiling Point: 593.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.7±3.0 kJ/mol
Flash Point: 262.8±24.7 °C
Index of Refraction: 1.597
Molar Refractivity: 114.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.76
ACD/LogD (pH 5.5): 5.87
ACD/BCF (pH 5.5): 16947.33
ACD/KOC (pH 5.5): 37047.71
ACD/LogD (pH 7.4): 5.86
ACD/BCF (pH 7.4): 16773.78
ACD/KOC (pH 7.4): 36668.32
Polar Surface Area: 81 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 335.4±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) =  7.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.11E-014  (Modified Grain method)
    Subcooled liquid VP: 1.59E-011 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):  0.00555
       log Kow used: 7.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0012692 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-018  atm-m3/mole
   Group Method:   3.54E-019  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.393E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.51  (KowWin est)
  Log Kaw used:  -16.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1371
   Biowin2 (Non-Linear Model)     :   0.9119
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4253  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3147  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1707
   Biowin6 (MITI Non-Linear Model):   0.0656
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4037
 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):  2.12E-009 Pa (1.59E-011 mm Hg)
  Log Koa (Koawin est  ): 23.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E+003 
       Octanol/air (Koa) model:  1.73E+011 
   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 = 184.0559 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 191.6559 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.697 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.670 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  7.089E+007
      Log Koc:  7.851 

 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 = 2.605 (BCF = 403)
       log Kow used: 7.51 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-019 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.243E+015  hours   (1.351E+014 days)
    Half-Life from Model Lake : 3.538E+016  hours   (1.474E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       1.05e-007       0.841        1000       
   Water     1.65            900          1000       
   Soil      40.5            1.8e+003     1000       
   Sediment  57.9            8.1e+003     0          
     Persistence Time: 4.07e+003 hr

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