ChemSpider 2D Image | NONADYLE | C11H24O

NONADYLE

  • Molecular FormulaC11H24O
  • Average mass172.308 Da
  • Monoisotopic mass172.182709 Da
  • ChemSpider ID150724

More details:

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

274-447-7 [EINECS]
2-Nonanol, 6,8-dimethyl- [ACD/Index Name]
6,8-Dimethyl-2-nonanol [ACD/IUPAC Name]
6,8-Dimethyl-2-nonanol [German] [ACD/IUPAC Name]
6,8-Diméthyl-2-nonanol [French] [ACD/IUPAC Name]
6,8-Dimethylnonan-2-ol
70214-77-6 [RN]
NONADYLE

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

6Q4326D390 [DBID]
UNII:6Q4326D390 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 216.5±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 52.7±6.0 kJ/mol
Flash Point: 89.3±8.6 °C
Index of Refraction: 1.435
Molar Refractivity: 54.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 225.06
ACD/KOC (pH 5.5): 1680.28
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 225.06
ACD/KOC (pH 7.4): 1680.28
Polar Surface Area: 20 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 27.6±3.0 dyne/cm
Molar Volume: 208.7±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  217.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -15.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0252  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  66.4
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  116.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.26E-005  atm-m3/mole
   Group Method:   2.62E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.605E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -2.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.588
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8242
   Biowin2 (Non-Linear Model)     :   0.8429
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9784  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7286  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4079
   Biowin6 (MITI Non-Linear Model):   0.5129
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2570
 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):  3.07 Pa (0.023 mm Hg)
  Log Koa (Koawin est  ): 6.588
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.78E-007 
       Octanol/air (Koa) model:  9.51E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.53E-005 
       Mackay model           :  7.83E-005 
       Octanol/air (Koa) model:  7.6E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.1342 E-12 cm3/molecule-sec
      Half-Life =     0.531 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.375 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.68E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  109.4
      Log Koc:  2.039 

 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 = 2.425 (BCF = 266)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  7.26E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      11.93  hours
    Half-Life from Model Lake :      240.2  hours   (10.01 days)

 Removal In Wastewater Treatment:
    Total removal:              34.88  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    32.09  percent
    Total to Air:                2.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.3             12.7         1000       
   Water     20.7            360          1000       
   Soil      74.9            720          1000       
   Sediment  3.01            3.24e+003    0          
     Persistence Time: 460 hr

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