ChemSpider 2D Image | (2R)-2-Nonanol | C9H20O

(2R)-2-Nonanol

  • Molecular FormulaC9H20O
  • Average mass144.255 Da
  • Monoisotopic mass144.151413 Da
  • ChemSpider ID9461523

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-2-Nonanol [ACD/IUPAC Name]
(2R)-2-Nonanol [German] [ACD/IUPAC Name]
(2R)-2-Nonanol [French] [ACD/IUPAC Name]
(2R)-Nonan-2-ol
(R)-nonan-2-ol
2-Nonanol, (2R)- [ACD/Index Name]
70419-07-7 [RN]
(2S)-Nonan-2-ol
(R)-(-)-2-Nonanol
(R)-(−)-2-Nonanol
More...

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

557951_ALDRICH [DBID]
557978_ALDRICH [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: 195.5±3.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 50.2±6.0 kJ/mol
    Flash Point: 82.2±0.0 °C
    Index of Refraction: 1.430
    Molar Refractivity: 45.2±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.35
    ACD/LogD (pH 5.5): 3.23
    ACD/BCF (pH 5.5): 168.48
    ACD/KOC (pH 5.5): 1365.73
    ACD/LogD (pH 7.4): 3.23
    ACD/BCF (pH 7.4): 168.48
    ACD/KOC (pH 7.4): 1365.73
    Polar Surface Area: 20 Å2
    Polarizability: 17.9±0.5 10-24cm3
    Surface Tension: 28.5±3.0 dyne/cm
    Molar Volume: 175.0±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  202.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -15.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.109  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -35.5 deg C
    BP  (exp database):  193.5 deg C
    VP  (exp database):  6.76E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  459.7
       log Kow used: 3.22 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  259 mg/L (15 deg C)
        Exper. Ref:  BARTON,AFM (1984)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  413.45 mg/L
    Wat Sol (Exper. database match) =  259.00
       Exper. Ref:  BARTON,AFM (1984)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.12E-005  atm-m3/mole
   Group Method:   9.09E-005  atm-m3/mole
   Exper Database: 4.88E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.501E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -2.700  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.920
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9460
   Biowin2 (Non-Linear Model)     :   0.9806
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3387  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0381  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6908
   Biowin6 (MITI Non-Linear Model):   0.8678
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4821
 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):  9.01 Pa (0.0676 mm Hg)
  Log Koa (Koawin est  ): 5.920
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.33E-007 
       Octanol/air (Koa) model:  2.04E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.2E-005 
       Mackay model           :  2.66E-005 
       Octanol/air (Koa) model:  1.63E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.0403 E-12 cm3/molecule-sec
      Half-Life =     0.628 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.532 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.93E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.71
      Log Koc:  1.641 

 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 = 1.782 (BCF = 60.49)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      15.64  hours
    Half-Life from Model Lake :      271.3  hours   (11.3 days)

 Removal In Wastewater Treatment:
    Total removal:              10.34  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.81  percent
    Total to Air:                2.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.35            15.1         1000       
   Water     25.8            208          1000       
   Soil      71.3            416          1000       
   Sediment  0.472           1.87e+003    0          
     Persistence Time: 276 hr

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