ChemSpider 2D Image | (S)-7-Hydroxy-3,7-dimethyloctanal | C10H20O2

(S)-7-Hydroxy-3,7-dimethyloctanal

  • Molecular FormulaC10H20O2
  • Average mass172.265 Da
  • Monoisotopic mass172.146332 Da
  • ChemSpider ID1363703
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

L-Hydroxycitronellal
(3S)-7-Hydroxy-3,7-dimethyloctanal [ACD/IUPAC Name]
(3S)-7-Hydroxy-3,7-dimethyloctanal [German] [ACD/IUPAC Name]
(3S)-7-Hydroxy-3,7-diméthyloctanal [French] [ACD/IUPAC Name]
(S)-7-Hydroxy-3,7-dimethyloctanal [ACD/IUPAC Name]
34212-53-8 [RN]
Octanal, 7-hydroxy-3,7-dimethyl-, (3S)- [ACD/Index Name]
VH1Y1&3XQ1&1 &&S Form [WLN]
(3R)-7-hydroxy-3,7-dimethyl-caprylaldehyde
More...

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

ZINC01635717 [DBID]
ZINC02041101 [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: 251.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 56.8±6.0 kJ/mol
Flash Point: 103.8±15.2 °C
Index of Refraction: 1.443
Molar Refractivity: 50.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 22.26
ACD/KOC (pH 5.5): 320.75
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.26
ACD/KOC (pH 7.4): 320.75
Polar Surface Area: 37 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 31.7±3.0 dyne/cm
Molar Volume: 188.9±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0058  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  241 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3042
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9444.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-008  atm-m3/mole
   Group Method:   1.41E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.322E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -6.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.120
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7662
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6287  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6424  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8269
   Biowin6 (MITI Non-Linear Model):   0.9146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3238
 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):  0.736 Pa (0.00552 mm Hg)
  Log Koa (Koawin est  ): 8.120
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.08E-006 
       Octanol/air (Koa) model:  3.24E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000147 
       Mackay model           :  0.000326 
       Octanol/air (Koa) model:  0.00258 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.4602 E-12 cm3/molecule-sec
      Half-Life =     0.271 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.253 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000237 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.927 (BCF = 8.46)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  5.45E+004  hours   (2271 days)
    Half-Life from Model Lake : 5.947E+005  hours   (2.478E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0945          6.51         1000       
   Water     23.2            900          1000       
   Soil      76.6            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 1.23e+003 hr




                    

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