ChemSpider 2D Image | haminol-2 | C19H25NO2

haminol-2

  • Molecular FormulaC19H25NO2
  • Average mass299.407 Da
  • Monoisotopic mass299.188538 Da
  • ChemSpider ID8147560

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S,4E,6E,8E)-12-(3-Pyridinyl)-4,6,8-dodecatrien-2-yl acetate [ACD/IUPAC Name]
(2S,4E,6E,8E)-12-(3-Pyridinyl)-4,6,8-dodecatrien-2-yl-acetat [German] [ACD/IUPAC Name]
4,6,8-Dodecatrien-2-ol, 12-(3-pyridinyl)-, acetate (ester), (2S,4E,6E,8E)- [ACD/Index Name]
Acétate de (2S,4E,6E,8E)-12-(3-pyridinyl)-4,6,8-dodécatrién-2-yle [French] [ACD/IUPAC Name]
haminol-2

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

Density: 1.0±0.1 g/cm3
Boiling Point: 433.3±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 215.8±25.4 °C
Index of Refraction: 1.525
Molar Refractivity: 91.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 118.25
ACD/KOC (pH 5.5): 870.75
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 233.32
ACD/KOC (pH 7.4): 1718.07
Polar Surface Area: 39 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 298.3±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) =  5.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-006  (Modified Grain method)
    Subcooled liquid VP: 2E-005 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):  4.272
       log Kow used: 5.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8646 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-007  atm-m3/mole
   Group Method:   2.45E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.826E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.58  (KowWin est)
  Log Kaw used:  -5.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.692
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6793
   Biowin2 (Non-Linear Model)     :   0.8551
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3887  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5574  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2443
   Biowin6 (MITI Non-Linear Model):   0.0849
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4573
 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):  0.00267 Pa (2E-005 mm Hg)
  Log Koa (Koawin est  ): 10.692
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00113 
       Octanol/air (Koa) model:  0.0121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.039 
       Mackay model           :  0.0826 
       Octanol/air (Koa) model:  0.491 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 178.4463 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 184.9063 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.719 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.694 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.833750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     6.402500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.715 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     4.296 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0608 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.865E+004
      Log Koc:  4.994 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.082E-002  L/mol-sec
  Kb Half-Life at pH 8:      88.325  days   
  Kb Half-Life at pH 7:       2.418  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.594 (BCF = 3922)
       log Kow used: 5.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.135E+005  hours   (1.723E+004 days)
    Half-Life from Model Lake : 4.511E+006  hours   (1.88E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              89.21  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.46  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       0.00834         1.1          1000       
   Water     5.54            900          1000       
   Soil      53.3            1.8e+003     1000       
   Sediment  41.1            8.1e+003     0          
     Persistence Time: 2.5e+003 hr

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