ChemSpider 2D Image | d3-Citronellal | C10H15D3O

d3-Citronellal

  • Molecular FormulaC10H15D3O
  • Average mass157.268 Da
  • Monoisotopic mass157.154602 Da
  • ChemSpider ID8758423

  • Non-standard isotope - Non-standard isotope

More details:

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

(6Z)-3,7-Dimethyl(8,8,8-2H3)-6-octenal [ACD/IUPAC Name]
(6Z)-3,7-Dimethyl(8,8,8-2H3)-6-octenal [German] [ACD/IUPAC Name]
(6Z)-3,7-Diméthyl(8,8,8-2H3)-6-octénal [French] [ACD/IUPAC Name]
6-Octenal-8,8,8-d3, 3,7-dimethyl-, (6Z)- [ACD/Index Name]
d3-Citronellal

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

Density: 0.8±0.1 g/cm3
Boiling Point: 208.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.5±3.0 kJ/mol
Flash Point: 75.6±0.0 °C
Index of Refraction: 1.437
Molar Refractivity: 48.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 240.14
ACD/KOC (pH 5.5): 1760.10
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 240.14
ACD/KOC (pH 7.4): 1760.10
Polar Surface Area: 17 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 26.6±3.0 dyne/cm
Molar Volume: 184.7±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) =  3.53
    Log Kow (Exper. database match) =  3.83
       Exper. Ref:  Griffin,S et al. (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  205.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -28.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.254  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  207 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  38.94
       log Kow used: 3.83 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  514.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.79E-004  atm-m3/mole
   Group Method:   2.62E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.324E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (exp database)
  Log Kaw used:  -1.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.387
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9587
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8806  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8218  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7696
   Biowin6 (MITI Non-Linear Model):   0.8901
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5585
 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):  31.1 Pa (0.233 mm Hg)
  Log Koa (Koawin est  ): 5.387
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.66E-008 
       Octanol/air (Koa) model:  5.98E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.49E-006 
       Mackay model           :  7.73E-006 
       Octanol/air (Koa) model:  4.79E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.8289 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.062 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): 5.61E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  147.7
      Log Koc:  2.169 

 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 = 2.249 (BCF = 177.5)
       log Kow used: 3.83 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000262 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.043  hours
    Half-Life from Model Lake :      148.2  hours   (6.177 days)

 Removal In Wastewater Treatment:
    Total removal:              30.44  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    21.67  percent
    Total to Air:                8.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.073           0.492        1000       
   Water     18.6            360          1000       
   Soil      79.7            720          1000       
   Sediment  1.64            3.24e+003    0          
     Persistence Time: 425 hr

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