ChemSpider 2D Image | (2R)-2-[(1S)-4-Methyl-3-cyclohexen-1-yl]propanal | C10H16O

(2R)-2-[(1S)-4-Methyl-3-cyclohexen-1-yl]propanal

  • Molecular FormulaC10H16O
  • Average mass152.233 Da
  • Monoisotopic mass152.120117 Da
  • ChemSpider ID9139914

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(2R)-2-[(1S)-4-Methyl-3-cyclohexen-1-yl]propanal [ACD/IUPAC Name]
(2R)-2-[(1S)-4-Methyl-3-cyclohexen-1-yl]propanal [German] [ACD/IUPAC Name]
(2R)-2-[(1S)-4-Méthyl-3-cyclohexén-1-yl]propanal [French] [ACD/IUPAC Name]
3-Cyclohexene-1-acetaldehyde, α,4-dimethyl-, (αR,1S)- [ACD/Index Name]
205926-46-1 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 218.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.5±3.0 kJ/mol
Flash Point: 82.1±7.8 °C
Index of Refraction: 1.463
Molar Refractivity: 46.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 164.02
ACD/KOC (pH 5.5): 1339.80
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 164.02
ACD/KOC (pH 7.4): 1339.80
Polar Surface Area: 17 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 29.5±3.0 dyne/cm
Molar Volume: 167.2±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  213.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -5.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.179  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  103.2
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1308.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-004  atm-m3/mole
   Group Method:   5.60E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.474E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -1.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.251
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9597
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8851  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8247  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6986
   Biowin6 (MITI Non-Linear Model):   0.8057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2395
 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):  22 Pa (0.165 mm Hg)
  Log Koa (Koawin est  ): 5.251
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E-007 
       Octanol/air (Koa) model:  4.38E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.93E-006 
       Mackay model           :  1.09E-005 
       Octanol/air (Koa) model:  3.5E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.2733 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.025 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): 7.92E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  161.4
      Log Koc:  2.208 

 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 = 1.875 (BCF = 75.06)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      14.16  hours
    Half-Life from Model Lake :      257.9  hours   (10.75 days)

 Removal In Wastewater Treatment:
    Total removal:              12.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.57  percent
    Total to Air:                2.65  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0608          0.487        1000       
   Water     22.5            360          1000       
   Soil      76.7            720          1000       
   Sediment  0.725           3.24e+003    0          
     Persistence Time: 441 hr

Click to predict properties on the Chemicalize site


Advertisement