ChemSpider 2D Image | UNII:SJY3YNQ3SI | C9H11N3

UNII:SJY3YNQ3SI

  • Molecular FormulaC9H11N3
  • Average mass161.204 Da
  • Monoisotopic mass161.095291 Da
  • ChemSpider ID14913

More details:

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

(±)-1,3,6-HEXANETRICARBONITRILE
1,3,6-Hexanetricarbonitrile [ACD/Index Name] [ACD/IUPAC Name]
1,3,6-Hexanetricarbonitrile [French] [ACD/Index Name] [ACD/IUPAC Name]
1,3,6-Hexantricarbonitril [German] [ACD/IUPAC Name]
1,3,6-TRICYANOHEXANE
1772-25-4 [RN]
217-199-7 [EINECS]
4-Cyanosuberonitrile
UNII:SJY3YNQ3SI
(±)-1,3,6-HEXANETRICARBONITRILE, TECH.
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

419257_ALDRICH [DBID]
HSDB 5855 [DBID]
SJY3YNQ3SI [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 441.0±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.8±3.0 kJ/mol
    Flash Point: 229.5±18.5 °C
    Index of Refraction: 1.463
    Molar Refractivity: 43.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: -0.78
    ACD/LogD (pH 5.5): -0.11
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 20.87
    ACD/LogD (pH 7.4): -0.11
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 20.87
    Polar Surface Area: 71 Å2
    Polarizability: 17.2±0.5 10-24cm3
    Surface Tension: 46.9±3.0 dyne/cm
    Molar Volume: 157.6±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) =  0.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.43E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000236 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):  2.115e+004
       log Kow used: 0.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45924 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.446E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.28  (KowWin est)
  Log Kaw used:  -9.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.332
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5918
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5958  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4196  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6439
   Biowin6 (MITI Non-Linear Model):   0.6505
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8002
 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):  0.0315 Pa (0.000236 mm Hg)
  Log Koa (Koawin est  ): 9.332
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.53E-005 
       Octanol/air (Koa) model:  0.000527 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00343 
       Mackay model           :  0.00757 
       Octanol/air (Koa) model:  0.0405 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6830 E-12 cm3/molecule-sec
      Half-Life =     3.987 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    47.839 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0055 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1022
      Log Koc:  3.010 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.426E+007  hours   (1.427E+006 days)
    Half-Life from Model Lake : 3.737E+008  hours   (1.557E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0003          95.7         1000       
   Water     45.2            900          1000       
   Soil      54.7            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 990 hr

    Click to predict properties on the Chemicalize site


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