ChemSpider 2D Image | (6E)-3,7-Dimethyl-1,6-nonadien-3-yl acetate | C13H22O2

(6E)-3,7-Dimethyl-1,6-nonadien-3-yl acetate

  • Molecular FormulaC13H22O2
  • Average mass210.313 Da
  • Monoisotopic mass210.161987 Da
  • ChemSpider ID4939537
  • Double-bond stereo - Double-bond stereo


More details:






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

(6E)-3,7-Dimethyl-1,6-nonadien-3-yl acetate [ACD/IUPAC Name]
(6E)-3,7-Dimethyl-1,6-nonadien-3-yl-acetat [German] [ACD/IUPAC Name]
1,6-Nonadien-3-ol, 3,7-dimethyl-, acetate, (6E)- [ACD/Index Name]
Acétate de (6E)-3,7-diméthyl-1,6-nonadién-3-yle [French] [ACD/IUPAC Name]
(6E)-3,7-DIMETHYLNONA-1,6-DIEN-3-YL ACETATE
1,5-DIMETHYL-1-VINYL-(E)-4-HEPTENYL ACETATE
1,5-dimethyl-1-vinylhept-4-enyl acetate
1,6-Nonadien-3-ol, 3,7-dimethyl-, acetate [ACD/Index Name]
3,7-Dimethyl-1,6-nonadien-3-yl acetate [ACD/IUPAC Name]
3,7-Dimethyl-1,6-nonadiene-3-yl acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1779089 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 247.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.4±3.0 kJ/mol
Flash Point: 73.4±17.1 °C
Index of Refraction: 1.454
Molar Refractivity: 63.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 922.91
ACD/KOC (pH 5.5): 4613.83
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 922.91
ACD/KOC (pH 7.4): 4613.83
Polar Surface Area: 26 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 28.1±3.0 dyne/cm
Molar Volume: 235.2±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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  247.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0319  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.643
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.638 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.340E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -1.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.905
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6377
   Biowin2 (Non-Linear Model)     :   0.9152
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6625  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6198  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6724
   Biowin6 (MITI Non-Linear Model):   0.6856
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1393
 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):  4.13 Pa (0.031 mm Hg)
  Log Koa (Koawin est  ): 5.905
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.26E-007 
       Octanol/air (Koa) model:  1.97E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.62E-005 
       Mackay model           :  5.81E-005 
       Octanol/air (Koa) model:  1.58E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.2086 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.095 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.174999 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.222 Min
   Fraction sorbed to airborne particulates (phi): 4.21E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1001
      Log Koc:  3.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.610E-002  L/mol-sec
  Kb Half-Life at pH 8:     174.013  days   
  Kb Half-Life at pH 7:       4.764  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.056 (BCF = 1137)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  0.00231 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.847  hours
    Half-Life from Model Lake :      141.8  hours   (5.907 days)

 Removal In Wastewater Treatment:
    Total removal:              80.50  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    65.46  percent
    Total to Air:               14.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0345          0.493        1000       
   Water     7.65            900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  13.5            8.1e+003     0          
     Persistence Time: 1.06e+003 hr




                    

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