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Search term: NGYMOTOXXHCHOC (Found by InChIKey (skeleton match))
ChemSpider 2D Image | Sandalore | C14H26O

Sandalore

  • Molecular FormulaC14H26O
  • Average mass210.356 Da
  • Monoisotopic mass210.198364 Da
  • ChemSpider ID93216

More details:

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

265-453-0 [EINECS]
3-Cyclopentene-1-butanol, α,β,2,2,3-pentamethyl- [ACD/Index Name]
3-Methyl-5-(2,2,3-trimethyl-3-cyclopenten-1-yl)-2-pentanol [ACD/IUPAC Name]
3-Methyl-5-(2,2,3-trimethyl-3-cyclopenten-1-yl)-2-pentanol [German] [ACD/IUPAC Name]
3-Méthyl-5-(2,2,3-triméthyl-3-cyclopentén-1-yl)-2-pentanol [French] [ACD/IUPAC Name]
3-Methyl-5-(2,2,3-trimethylcyclopent-3-en-1-yl)pentan-2-ol
5-(2,2,3-trimethyl-3-cyclopentenyl)-3-methyl-pentan-2-ol
5-(2,2,3-Trimethyl-3-cyclopentenyl)-3-methylpentan-2-ol
5-(2,2,3-Trimethylcyclopent-3-en-1-yl)-3-methylpentan-2-ol
65113-99-7 [RN]
More...

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

Density: 0.9±0.1 g/cm3
Boiling Point: 275.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 59.7±6.0 kJ/mol
Flash Point: 94.9±15.0 °C
Index of Refraction: 1.462
Molar Refractivity: 66.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.73
ACD/LogD (pH 5.5): 4.48
ACD/BCF (pH 5.5): 1500.83
ACD/KOC (pH 5.5): 6534.55
ACD/LogD (pH 7.4): 4.48
ACD/BCF (pH 7.4): 1500.83
ACD/KOC (pH 7.4): 6534.55
Polar Surface Area: 20 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 27.9±3.0 dyne/cm
Molar Volume: 240.3±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) =  5.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  273.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  47.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000443  (Modified Grain method)
    Subcooled liquid VP: 0.000714 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):  5.013
       log Kow used: 5.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.624 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.90E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.446E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.15  (KowWin est)
  Log Kaw used:  -2.698  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.848
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6222
   Biowin2 (Non-Linear Model)     :   0.3580
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6821  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5202  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3530
   Biowin6 (MITI Non-Linear Model):   0.2224
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1970
 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):  0.0952 Pa (0.000714 mm Hg)
  Log Koa (Koawin est  ): 7.848
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.15E-005 
       Octanol/air (Koa) model:  1.73E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00114 
       Mackay model           :  0.00251 
       Octanol/air (Koa) model:  0.00138 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.0036 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.222 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00183 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  559.9
      Log Koc:  2.748 

 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 = 3.265 (BCF = 1840)
       log Kow used: 5.15 (estimated)

 Volatilization from Water:
    Henry LC:  4.9E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      18.81  hours
    Half-Life from Model Lake :      326.8  hours   (13.62 days)

 Removal In Wastewater Treatment:
    Total removal:              82.05  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    81.00  percent
    Total to Air:                0.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0563          1.48         1000       
   Water     9.44            900          1000       
   Soil      60.7            1.8e+003     1000       
   Sediment  29.8            8.1e+003     0          
     Persistence Time: 1.42e+003 hr

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