ChemSpider 2D Image | (S)-(−)-Perillaldehyde | C10H14O

(S)-(−)-Perillaldehyde

  • Molecular FormulaC10H14O
  • Average mass150.218 Da
  • Monoisotopic mass150.104462 Da
  • ChemSpider ID2006318

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(S)-(−)-Perillaldehyde
(-)-Perillaaldehyde
(−)-Perillaaldehyde
(-)-Perillaldehyde
(4S)-4-(prop-1-en-2-yl)cyclohex-1-ene-1-carbaldehyde
(4S)-4-Isopropenyl-1-cyclohexen-1-carbaldehyd [German] [ACD/IUPAC Name]
(4S)-4-Isopropenyl-1-cyclohexene-1-carbaldehyde [ACD/IUPAC Name]
(4S)-4-Isopropényl-1-cyclohexène-1-carbaldéhyde [French] [ACD/IUPAC Name]
(4S)-4-Isopropenylcyclohex-1-ene-1-carbaldehyde
(S)-(-)-Perillaldehyde
More...

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

218294_ALDRICH [DBID]
3557 [DBID]
77301_FLUKA [DBID]
77302_FLUKA [DBID]
W355704_ALDRICH [DBID]
ZINC01529472 [DBID]
ZINC01529473 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 238.0±29.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.5±3.0 kJ/mol
    Flash Point: 95.6±0.0 °C
    Index of Refraction: 1.543
    Molar Refractivity: 47.3±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.68
    ACD/LogD (pH 5.5): 2.59
    ACD/BCF (pH 5.5): 54.25
    ACD/KOC (pH 5.5): 606.88
    ACD/LogD (pH 7.4): 2.59
    ACD/BCF (pH 7.4): 54.25
    ACD/KOC (pH 7.4): 606.88
    Polar Surface Area: 17 Å2
    Polarizability: 18.7±0.5 10-24cm3
    Surface Tension: 40.1±3.0 dyne/cm
    Molar Volume: 149.8±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
    Log Kow (Exper. database match) =  3.13
       Exper. Ref:  Griffin,S et al. (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  218.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0463  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  104.5 @ 10 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  160.7
       log Kow used: 3.13 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1310 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.695E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (exp database)
  Log Kaw used:  -2.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.372
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9607
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8895  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8276  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7672
   Biowin6 (MITI Non-Linear Model):   0.8345
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3379
 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):  5.92 Pa (0.0444 mm Hg)
  Log Koa (Koawin est  ): 5.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.07E-007 
       Octanol/air (Koa) model:  5.78E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.83E-005 
       Mackay model           :  4.05E-005 
       Octanol/air (Koa) model:  4.62E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.6057 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.227 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.383000 E-17 cm3/molecule-sec
      Half-Life =     0.481 Days (at 7E11 mol/cm3)
      Half-Life =     11.542 Hrs
   Fraction sorbed to airborne particulates (phi): 2.94E-005 (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 = 1.710 (BCF = 51.3)
       log Kow used: 3.13 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.376  hours
    Half-Life from Model Lake :      172.3  hours   (7.18 days)

 Removal In Wastewater Treatment:
    Total removal:              12.89  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.59  percent
    Total to Air:                6.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.292           2.02         1000       
   Water     21.3            360          1000       
   Soil      78              720          1000       
   Sediment  0.454           3.24e+003    0          
     Persistence Time: 416 hr

    Click to predict properties on the Chemicalize site


    Advertisement