ChemSpider 2D Image | (2E)-5-(2,2-dimethylcyclopropyl)-3-methyl-pentenal | C11H18O

(2E)-5-(2,2-dimethylcyclopropyl)-3-methyl-pentenal

  • Molecular FormulaC11H18O
  • Average mass166.260 Da
  • Monoisotopic mass166.135757 Da
  • ChemSpider ID10137014

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-5-(2,2-Dimethylcyclopropyl)-3-methyl-2-pentenal [ACD/IUPAC Name]
(2E)-5-(2,2-Dimethylcyclopropyl)-3-methyl-2-pentenal [German] [ACD/IUPAC Name]
(2E)-5-(2,2-Diméthylcyclopropyl)-3-méthyl-2-penténal [French] [ACD/IUPAC Name]
(2E)-5-(2,2-dimethylcyclopropyl)-3-methyl-pentenal
2-Pentenal, 5-(2,2-dimethylcyclopropyl)-3-methyl-, (2E)- [ACD/Index Name]
5-(2,2-DIMETHYLCYCLOPROPYL)-3-METHYL-PENTENAL, (2E)-
(±)-trans- and cis-5-(2,2-Dimethylcyclopropyl)-3-methyl-2-pentenal
877-60-1 [RN]

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

IH1N42114Z [DBID]
UNII:IH1N42114Z [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 232.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.9±3.0 kJ/mol
Flash Point: 69.8±9.9 °C
Index of Refraction: 1.462
Molar Refractivity: 51.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 145.96
ACD/KOC (pH 5.5): 1232.41
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 145.96
ACD/KOC (pH 7.4): 1232.41
Polar Surface Area: 17 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 31.0±3.0 dyne/cm
Molar Volume: 186.0±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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.11  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  36.54
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  235.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-004  atm-m3/mole
   Group Method:   4.45E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.586E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -2.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.862
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7691
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6419  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6511  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8349
   Biowin6 (MITI Non-Linear Model):   0.8723
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2836
 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):  13.7 Pa (0.103 mm Hg)
  Log Koa (Koawin est  ): 5.862
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E-007 
       Octanol/air (Koa) model:  1.79E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.89E-006 
       Mackay model           :  1.75E-005 
       Octanol/air (Koa) model:  1.43E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.5569 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.590 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.183000 E-17 cm3/molecule-sec
      Half-Life =     0.969 Days (at 7E11 mol/cm3)
      Half-Life =     23.249 Hrs
   Fraction sorbed to airborne particulates (phi): 1.27E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  239.7
      Log Koc:  2.380 

 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 = 2.225 (BCF = 167.7)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      18.28  hours
    Half-Life from Model Lake :      307.6  hours   (12.81 days)

 Removal In Wastewater Treatment:
    Total removal:              23.46  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.37  percent
    Total to Air:                1.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.221           4.24         1000       
   Water     15.1            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  2.23            8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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