ChemSpider 2D Image | 1,1-DIETHOXY-3,7-DIMETHYLOCT-6-ENE | C14H28O2

1,1-DIETHOXY-3,7-DIMETHYLOCT-6-ENE

  • Molecular FormulaC14H28O2
  • Average mass228.371 Da
  • Monoisotopic mass228.208923 Da
  • ChemSpider ID2285791

More details:






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

1,1-DIETHOXY-3,7-DIMETHYLOCT-6-ENE
275-782-1 [EINECS]
2-Octene, 8,8-diethoxy-2,6-dimethyl- [ACD/Index Name]
71662-17-4 [RN]
8,8-Diethoxy-2,6-dimethyl-2-octen [German] [ACD/IUPAC Name]
8,8-Diethoxy-2,6-dimethyl-2-octene [ACD/IUPAC Name]
8,8-Diéthoxy-2,6-diméthyl-2-octène [French] [ACD/IUPAC Name]
8,8-Diethoxy-2,6-dimethyloct-2-ene
CITRONELLAL DIETHYL ACETAL

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

6AJ669CD5E [DBID]
UNII:6AJ669CD5E [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 284.2±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.2±3.0 kJ/mol
Flash Point: 82.4±21.1 °C
Index of Refraction: 1.440
Molar Refractivity: 70.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.71
ACD/LogD (pH 5.5): 4.42
ACD/BCF (pH 5.5): 1336.32
ACD/KOC (pH 5.5): 6013.46
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 1336.32
ACD/KOC (pH 7.4): 6013.46
Polar Surface Area: 18 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 26.8±3.0 dyne/cm
Molar Volume: 266.5±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) =  4.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0278  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.024
       log Kow used: 4.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.567 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-003  atm-m3/mole
   Group Method:   4.35E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.127E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.90  (KowWin est)
  Log Kaw used:  -1.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.213
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0559
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6771  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4988  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1896
   Biowin6 (MITI Non-Linear Model):   0.0990
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3516
 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):  3.69 Pa (0.0277 mm Hg)
  Log Koa (Koawin est  ): 6.213
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.12E-007 
       Octanol/air (Koa) model:  4.01E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.93E-005 
       Mackay model           :  6.5E-005 
       Octanol/air (Koa) model:  3.21E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.3295 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.113 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 4.72E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  136
      Log Koc:  2.134 

 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 = 3.074 (BCF = 1186)
       log Kow used: 4.90 (estimated)

 Volatilization from Water:
    Henry LC:  0.00119 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.286  hours
    Half-Life from Model Lake :      151.7  hours   (6.319 days)

 Removal In Wastewater Treatment:
    Total removal:              78.30  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    69.14  percent
    Total to Air:                8.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.033           0.497        1000       
   Water     7.77            900          1000       
   Soil      77.9            1.8e+003     1000       
   Sediment  14.3            8.1e+003     0          
     Persistence Time: 1.09e+003 hr




                    

Click to predict properties on the Chemicalize site