ChemSpider 2D Image | Azelanitrile | C9H14N2

Azelanitrile

  • Molecular FormulaC9H14N2
  • Average mass150.221 Da
  • Monoisotopic mass150.115692 Da
  • ChemSpider ID66898

More details:






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

1,9-Nonanedinitrile
1675-69-0 [RN]
Azélaïquonitrile [French] [ACD/IUPAC Name]
Azelanitrile
Azelonitril [German] [ACD/IUPAC Name]
Azelonitrile [ACD/IUPAC Name]
Nonanedinitrile [ACD/Index Name]
[(4S)-4-amino-4-carboxybutyl]-trimethylammonium
1,7-Dicyanoheptane
216-824-0 [EINECS]
More...

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

NSC18521 [DBID]
ZINC01769355 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 318.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.0±3.0 kJ/mol
Flash Point: 150.1±17.1 °C
Index of Refraction: 1.445
Molar Refractivity: 43.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.01
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 5.07
ACD/KOC (pH 5.5): 111.24
ACD/LogD (pH 7.4): 1.23
ACD/BCF (pH 7.4): 5.07
ACD/KOC (pH 7.4): 111.24
Polar Surface Area: 48 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 163.9±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00157  (Modified Grain method)
    Subcooled liquid VP: 0.00282 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):  1141
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1903.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.94E-008  atm-m3/mole
   Group Method:   1.90E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.720E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -5.547  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.367
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2900
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7024  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5006  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7544
   Biowin6 (MITI Non-Linear Model):   0.8407
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0180
 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):  0.376 Pa (0.00282 mm Hg)
  Log Koa (Koawin est  ): 7.367
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.98E-006 
       Octanol/air (Koa) model:  5.71E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000288 
       Mackay model           :  0.000638 
       Octanol/air (Koa) model:  0.000457 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.9514 E-12 cm3/molecule-sec
      Half-Life =     2.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.922 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000463 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  602.6
      Log Koc:  2.780 

 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 = 0.704 (BCF = 5.056)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.777E+004  hours   (1574 days)
    Half-Life from Model Lake : 4.121E+005  hours   (1.717E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.179           51.8         1000       
   Water     27.2            900          1000       
   Soil      72.5            1.8e+003     1000       
   Sediment  0.0871          8.1e+003     0          
     Persistence Time: 1.24e+003 hr




                    

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