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ChemSpider 2D Image | 1-nonane | C9H20

1-nonane

  • Molecular FormulaC9H20
  • Average mass128.255 Da
  • Monoisotopic mass128.156494 Da
  • ChemSpider ID7849

More details:






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

10522-18-6 [RN]
111-84-2 [RN]
1-nonane
203-913-4 [EINECS]
218-808-9 [EINECS]
2243-27-8 [RN]
27381-15-3 [RN]
506-35-4 [RN]
MFCD00009574 [MDL number]
More...

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

. [DBID]
1418926YF8 [DBID]
5Z9OPD17EP [DBID]
6Q10KP3P20 [DBID]
RA6115000 [DBID]
T9W3VH6G10 [DBID]
ULR28GD98Q [DBID]
296821_ALDRICH [DBID]
442694_SUPELCO [DBID]
74250_FLUKA [DBID]
More...

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

Density: 0.7±0.1 g/cm3
Boiling Point: 151.7±3.0 °C at 760 mmHg
Vapour Pressure: 4.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 36.9±0.0 kJ/mol
Flash Point: 31.1±0.0 °C
Index of Refraction: 1.409
Molar Refractivity: 43.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.54
ACD/LogD (pH 5.5): 5.30
ACD/BCF (pH 5.5): 6231.33
ACD/KOC (pH 5.5): 18103.10
ACD/LogD (pH 7.4): 5.30
ACD/BCF (pH 7.4): 6231.33
ACD/KOC (pH 7.4): 18103.10
Polar Surface Area: 0 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 23.6±3.0 dyne/cm
Molar Volume: 177.1±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) =  4.76
    Log Kow (Exper. database match) =  5.65
       Exper. Ref:  DAYLIGHT (2003)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  142.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -56.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.96  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -53.5 deg C
    BP  (exp database):  150.8 deg C
    VP  (exp database):  4.45E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.4058
       log Kow used: 5.65 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  220 mg/L (25 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28467 mg/L
    Wat Sol (Exper. database match) =  220.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E+000  atm-m3/mole
   Group Method:   4.77E+000  atm-m3/mole
   Exper Database: 3.40E+00  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.063E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.65  (exp database)
  Log Kaw used:  2.143  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.507
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9033
   Biowin2 (Non-Linear Model)     :   0.9924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5124  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2008  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6773
   Biowin6 (MITI Non-Linear Model):   0.8663
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2234
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8713
     BioHC Half-Life (days)     :   7.4345

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  593 Pa (4.45 mm Hg)
  Log Koa (Koawin est  ): 3.507
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.06E-009 
       Octanol/air (Koa) model:  7.89E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.83E-007 
       Mackay model           :  4.04E-007 
       Octanol/air (Koa) model:  6.31E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.6974 E-12 cm3/molecule-sec
      Half-Life =     1.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.236 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.94E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  934.6
      Log Koc:  2.971 

 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 = 2.651 (BCF = 447.2)
       log Kow used: 5.65 (expkow database)

 Volatilization from Water:
    Henry LC:  3.4 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.156  hours
    Half-Life from Model Lake :      107.6  hours   (4.482 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.92  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    56.95  percent
    Total to Air:               42.80  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.78            25.2         1000       
   Water     18.3            208          1000       
   Soil      27.7            416          1000       
   Sediment  47.3            1.87e+003    0          
     Persistence Time: 251 hr




                    

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