ChemSpider 2D Image | Helvetolide | C17H32O3

Helvetolide

  • Molecular FormulaC17H32O3
  • Average mass284.434 Da
  • Monoisotopic mass284.235138 Da
  • ChemSpider ID11227548

More details:






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

(2-((1R)-1-((1R)-3,3-DIMETHYLCYCLOHEXYL)ETHOXY)-2-METHYL-PROPYL) PROPANOATE, (±)-
(2-((1R)-1-((1S)-3,3-DIMETHYLCYCLOHEXYL)ETHOXY)-2-METHYL-PROPYL) PROPANOATE, (±)-
1-Propanol, 2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methyl-, propanoate [ACD/Index Name]
2-[1-(3,3-Dimethylcyclohexyl)ethoxy]-2-methylpropyl propionate [ACD/IUPAC Name]
2-[1-(3,3-Dimethylcyclohexyl)ethoxy]-2-methylpropylpropionat [German] [ACD/IUPAC Name]
Helvetolide
Propionate de 2-[1-(3,3-diméthylcyclohexyl)éthoxy]-2-méthylpropyle [French] [ACD/IUPAC Name]
141773-73-1 [RN]
141773-74-2 [RN]
141899-02-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4U76J7Z2FH [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 346.3±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.0±3.0 kJ/mol
Flash Point: 122.9±11.9 °C
Index of Refraction: 1.450
Molar Refractivity: 82.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.12
ACD/LogD (pH 5.5): 5.23
ACD/BCF (pH 5.5): 5513.77
ACD/KOC (pH 5.5): 16585.22
ACD/LogD (pH 7.4): 5.23
ACD/BCF (pH 7.4): 5513.77
ACD/KOC (pH 7.4): 16585.22
Polar Surface Area: 36 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 30.0±3.0 dyne/cm
Molar Volume: 305.9±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) =  5.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000327  (Modified Grain method)
    Subcooled liquid VP: 0.00104 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.2975
       log Kow used: 5.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.395 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.60E-005  atm-m3/mole
   Group Method:   4.45E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.114E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.51  (KowWin est)
  Log Kaw used:  -2.832  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0711
   Biowin2 (Non-Linear Model)     :   0.0213
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2779  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3497  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4883
   Biowin6 (MITI Non-Linear Model):   0.2981
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9497
 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):  0.139 Pa (0.00104 mm Hg)
  Log Koa (Koawin est  ): 8.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E-005 
       Octanol/air (Koa) model:  5.4E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000781 
       Mackay model           :  0.00173 
       Octanol/air (Koa) model:  0.0043 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.9592 E-12 cm3/molecule-sec
      Half-Life =     0.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.146 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00125 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  823.7
      Log Koc:  2.916 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.374E-002  L/mol-sec
  Kb Half-Life at pH 8:     237.784  days   
  Kb Half-Life at pH 7:       6.510  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.543 (BCF = 3491)
       log Kow used: 5.51 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      223.6  hours   (9.317 days)
    Half-Life from Model Lake :       2581  hours   (107.5 days)

 Removal In Wastewater Treatment:
    Total removal:              88.41  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.65  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.19            8.29         1000       
   Water     7.13            900          1000       
   Soil      46.2            1.8e+003     1000       
   Sediment  46.5            8.1e+003     0          
     Persistence Time: 1.88e+003 hr




                    

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