ChemSpider 2D Image | 3952 | C11H18O2

3952

  • Molecular FormulaC11H18O2
  • Average mass182.259 Da
  • Monoisotopic mass182.130676 Da
  • ChemSpider ID4515510
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E,6Z)-2,6-Nonadien-1-yl acetate [ACD/IUPAC Name]
(2E,6Z)-2,6-Nonadien-1-yl-acetat [German] [ACD/IUPAC Name]
(2E,6Z)-Nona-2,6-dien-1-yl acetate
(2E,6Z)-nonadienyl acetate
2,6-Nonadien-1-ol, acetate, (2E,6Z)- [ACD/Index Name]
271-442-1 [EINECS]
3952
68555-65-7 [RN]
Acétate de (2E,6Z)-2,6-nonadién-1-yle [French] [ACD/IUPAC Name]
MFCD00036536
More...

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

0739513TYJ [DBID]
UNII:0739513TYJ [DBID]
UNII-0739513TYJ [DBID]
W395218_ALDRICH [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 247.4±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.5±3.0 kJ/mol
Flash Point: 93.6±19.9 °C
Index of Refraction: 1.459
Molar Refractivity: 54.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 262.08
ACD/KOC (pH 5.5): 1873.81
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 262.08
ACD/KOC (pH 7.4): 1873.81
Polar Surface Area: 26 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 29.7±3.0 dyne/cm
Molar Volume: 200.8±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  240.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -0.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0441  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  26.5
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-003  atm-m3/mole
   Group Method:   2.81E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.991E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -1.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.141
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9434
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2349  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0828  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7369
   Biowin6 (MITI Non-Linear Model):   0.8293
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3409
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.65 Pa (0.0424 mm Hg)
  Log Koa (Koawin est  ): 5.141
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.31E-007 
       Octanol/air (Koa) model:  3.4E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.92E-005 
       Mackay model           :  4.25E-005 
       Octanol/air (Koa) model:  2.72E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.7355 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 132.9355 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.090 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.966 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): 3.08E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  445.1
      Log Koc:  2.648 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.467E-001  L/mol-sec
  Kb Half-Life at pH 8:      23.141  days   
  Kb Half-Life at pH 7:     231.410  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.281 (BCF = 191.1)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  0.000281 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.191  hours
    Half-Life from Model Lake :      158.9  hours   (6.621 days)

 Removal In Wastewater Treatment:
    Total removal:              32.18  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    23.10  percent
    Total to Air:                8.83  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.106           0.712        1000       
   Water     18.4            360          1000       
   Soil      79.7            720          1000       
   Sediment  1.77            3.24e+003    0          
     Persistence Time: 426 hr




                    

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