ChemSpider 2D Image | 3,7-Dimethyl-2-methylene-6-octenal | C11H18O

3,7-Dimethyl-2-methylene-6-octenal

  • Molecular FormulaC11H18O
  • Average mass166.260 Da
  • Monoisotopic mass166.135757 Da
  • ChemSpider ID81961

More details:

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

(±)-3,7-dimethyl-2-methylene-6-octenal
22418-66-2 [RN]
244-981-5 [EINECS]
3,7-Dimethyl-2-methylen-6-octenal [German] [ACD/IUPAC Name]
3,7-Dimethyl-2-methylene-6-octenal [ACD/IUPAC Name]
3,7-Diméthyl-2-méthylène-6-octénal [French] [ACD/IUPAC Name]
3,7-DIMETHYL-2-METHYLENE-6-OCTENAL, (±)-
3,7-DIMETHYL-2-METHYLENE-6-OCTENAL, (R)-
3,7-DIMETHYL-2-METHYLENE-6-OCTENAL, (S)-
3,7-Dimethyl-2-methyleneoct-6-enal
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

K0DB1O9KVL [DBID]
UNII:K0DB1O9KVL [DBID]
P184HA230Y [DBID]
PZ2K19H5U0 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 244.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.1±3.0 kJ/mol
Flash Point: 97.7±11.0 °C
Index of Refraction: 1.449
Molar Refractivity: 52.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 347.07
ACD/KOC (pH 5.5): 2291.04
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 347.07
ACD/KOC (pH 7.4): 2291.04
Polar Surface Area: 17 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 26.4±3.0 dyne/cm
Molar Volume: 196.1±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  217.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -26.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.147  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  27.56
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  273.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.23E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.167E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -1.762  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.702
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9530
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8541  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8045  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6969
   Biowin6 (MITI Non-Linear Model):   0.7978
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3855
 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):  18.3 Pa (0.137 mm Hg)
  Log Koa (Koawin est  ): 5.702
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E-007 
       Octanol/air (Koa) model:  1.24E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.93E-006 
       Mackay model           :  1.31E-005 
       Octanol/air (Koa) model:  9.89E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.6413 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.014 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.181999 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.216 Min
   Fraction sorbed to airborne particulates (phi): 9.54E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  244.1
      Log Koc:  2.388 

 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 = 2.335 (BCF = 216.2)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  0.000423 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.101  hours
    Half-Life from Model Lake :      141.9  hours   (5.914 days)

 Removal In Wastewater Treatment:
    Total removal:              37.40  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    25.43  percent
    Total to Air:               11.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0754          0.485        1000       
   Water     17.6            360          1000       
   Soil      80.4            720          1000       
   Sediment  1.97            3.24e+003    0          
     Persistence Time: 420 hr

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