ChemSpider 2D Image | N4385C65C6 | C9H20O2

N4385C65C6

  • Molecular FormulaC9H20O2
  • Average mass160.254 Da
  • Monoisotopic mass160.146332 Da
  • ChemSpider ID18685

More details:






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

1,9-Nonandiol [German] [ACD/IUPAC Name]
1,9-Nonanediol [ACD/Index Name] [ACD/IUPAC Name]
1,9-Nonanediol [French] [ACD/Index Name] [ACD/IUPAC Name]
223-517-5 [EINECS]
3937-56-2 [RN]
N4385C65C6
Nonane-1,9-diol
"1,9-NONANEDIOL"|"NONANE-1,9-DIOL"
[3937-56-2]
1,9-DIHYDROXYNONANE
More...

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

74270_FLUKA [DBID]
AI3-06325 [DBID]
N29600_ALDRICH [DBID]
NSC 5416 [DBID]
NSC5416 [DBID]
ZINC01686934 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L06336
      Irritant SynQuest 2104-1-18
  • Gas Chromatography
    • Retention Index (Kovats):

      1401 (estimated with error: 41) NIST Spectra mainlib_235490, replib_114694, replib_5707
    • Retention Index (Normal Alkane):

      1418.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 260 C; Start time: 5 min; CAS no: 3937562; Active phase: DB-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
    • Retention Index (Linear):

      1414 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=>8C/min=>200(1min)=>5C/min=>300C(25min); CAS no: 3937562; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 292.4±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 61.7±6.0 kJ/mol
Flash Point: 137.0±13.0 °C
Index of Refraction: 1.456
Molar Refractivity: 46.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.53
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 7.57
ACD/KOC (pH 5.5): 148.23
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 7.57
ACD/KOC (pH 7.4): 148.23
Polar Surface Area: 40 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 172.1±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00013  (Modified Grain method)
    MP  (exp database):  45.8 deg C
    Subcooled liquid VP: 0.000201 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):  837.1
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6658 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.50E-007  atm-m3/mole
   Group Method:   6.29E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.275E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -4.411  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.651
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9887
   Biowin2 (Non-Linear Model)     :   0.9511
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1650  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8754  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0024
   Biowin6 (MITI Non-Linear Model):   0.9775
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3355
 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):  0.0268 Pa (0.000201 mm Hg)
  Log Koa (Koawin est  ): 6.651
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000112 
       Octanol/air (Koa) model:  1.1E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00403 
       Mackay model           :  0.00888 
       Octanol/air (Koa) model:  8.79E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.2131 E-12 cm3/molecule-sec
      Half-Life =     0.587 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.047 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00645 (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 = 1.023 (BCF = 10.55)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  9.5E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      781.5  hours   (32.56 days)
    Half-Life from Model Lake :       8631  hours   (359.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.22            14.1         1000       
   Water     28.7            360          1000       
   Soil      70              720          1000       
   Sediment  0.136           3.24e+003    0          
     Persistence Time: 447 hr




                    

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