ChemSpider 2D Image | 9H-Xanthen-9-ylideneacetonitrile | C15H9NO

9H-Xanthen-9-ylideneacetonitrile

  • Molecular FormulaC15H9NO
  • Average mass219.238 Da
  • Monoisotopic mass219.068420 Da
  • ChemSpider ID306784

More details:






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

9H-Xanthen-9-ylidenacetonitril [German] [ACD/IUPAC Name]
9H-Xanthen-9-ylideneacetonitrile [ACD/IUPAC Name]
9H-Xanthén-9-ylidèneacétonitrile [French] [ACD/IUPAC Name]
Acetonitrile, 2-(9H-xanthen-9-ylidene)- [ACD/Index Name]
2-xanthen-9-ylideneacetonitrile
6722-19-6 [RN]

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

NSC403802 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 375.3±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.3±3.0 kJ/mol
Flash Point: 158.1±15.9 °C
Index of Refraction: 1.719
Molar Refractivity: 66.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.52
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1421.98
ACD/KOC (pH 5.5): 6286.94
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1421.98
ACD/KOC (pH 7.4): 6286.94
Polar Surface Area: 33 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 66.1±3.0 dyne/cm
Molar Volume: 167.7±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-006  (Modified Grain method)
    Subcooled liquid VP: 3.82E-005 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):  3.348
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.009 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.257E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -5.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.041
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0821
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5742  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5433  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3987
   Biowin6 (MITI Non-Linear Model):   0.2214
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1771
 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):  0.00509 Pa (3.82E-005 mm Hg)
  Log Koa (Koawin est  ): 9.041
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000589 
       Octanol/air (Koa) model:  0.00027 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0208 
       Mackay model           :  0.045 
       Octanol/air (Koa) model:  0.0211 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.1559 E-12 cm3/molecule-sec
      Half-Life =     0.462 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.543 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.260000 E-17 cm3/molecule-sec
      Half-Life =     0.910 Days (at 7E11 mol/cm3)
      Half-Life =     21.829 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0329 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.326E+004
      Log Koc:  4.367 

 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 = 1.681 (BCF = 48)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.164E+004  hours   (1318 days)
    Half-Life from Model Lake : 3.453E+005  hours   (1.439E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       0.124           7.35         1000       
   Water     15.2            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  0.424           8.1e+003     0          
     Persistence Time: 1.38e+003 hr




                    

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