ChemSpider 2D Image | 4-Dicyanomethylene-2,6-dimethyl-4H-pyran | C10H8N2O

4-Dicyanomethylene-2,6-dimethyl-4H-pyran

  • Molecular FormulaC10H8N2O
  • Average mass172.183 Da
  • Monoisotopic mass172.063660 Da
  • ChemSpider ID107066

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

(2,6-Dimethyl-4H-pyran-4-yliden)malononitril [German] [ACD/IUPAC Name]
(2,6-Dimethyl-4H-pyran-4-ylidene)malononitrile [ACD/IUPAC Name]
(2,6-Diméthyl-4H-pyran-4-ylidène)malononitrile [French] [ACD/IUPAC Name]
2-(2,6-Dimethyl-4H-pyran-4-ylidene)malononitrile
2-(2,6-DIMETHYL-4H-PYRAN-4-YLIDENE)PROPANEDINITRILE
2-(2,6-dimethylpyran-4-ylidene)propanedinitrile
28286-88-6 [RN]
4-Dicyanomethylene-2,6-dimethyl-4H-pyran
Propanedinitrile, 2-(2,6-dimethyl-4H-pyran-4-ylidene)- [ACD/Index Name]
(2,6-dimethyl-4H-pyran-4-ylidene)propanedinitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

516880_ALDRICH [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 244.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.1±3.0 kJ/mol
Flash Point: 94.9±20.2 °C
Index of Refraction: 1.539
Molar Refractivity: 46.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.22
ACD/LogD (pH 5.5): 0.85
ACD/BCF (pH 5.5): 2.61
ACD/KOC (pH 5.5): 69.08
ACD/LogD (pH 7.4): 0.85
ACD/BCF (pH 7.4): 2.61
ACD/KOC (pH 7.4): 69.08
Polar Surface Area: 57 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 148.7±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.83E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000319 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):  184.5
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4863e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.159E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -4.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.550
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9322
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6452  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4592  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3579
   Biowin6 (MITI Non-Linear Model):   0.1204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2726
 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):  0.0425 Pa (0.000319 mm Hg)
  Log Koa (Koawin est  ): 7.550
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.05E-005 
       Octanol/air (Koa) model:  8.71E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00254 
       Mackay model           :  0.00561 
       Octanol/air (Koa) model:  0.000696 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.4084 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.616 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.150662 E-17 cm3/molecule-sec
      Half-Life =     0.996 Days (at 7E11 mol/cm3)
      Half-Life =     23.903 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00408 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  82.54
      Log Koc:  1.917 

 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 = 1.326 (BCF = 21.2)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2615  hours   (108.9 days)
    Half-Life from Model Lake : 2.863E+004  hours   (1193 days)

 Removal In Wastewater Treatment:
    Total removal:               3.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.133           2.85         1000       
   Water     21.7            900          1000       
   Soil      77.9            1.8e+003     1000       
   Sediment  0.227           8.1e+003     0          
     Persistence Time: 980 hr




                    

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