ChemSpider 2D Image | 2-(6-Cyano-2,2-dimethyl-2H-1-benzopyran-4-yl)pyridine-1-oxide | C17H14N2O2

2-(6-Cyano-2,2-dimethyl-2H-1-benzopyran-4-yl)pyridine-1-oxide

  • Molecular FormulaC17H14N2O2
  • Average mass278.305 Da
  • Monoisotopic mass278.105530 Da
  • ChemSpider ID2300537

More details:






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

2-(6-Cyano-2,2-dimethyl-2H-1-benzopyran-4-yl)pyridine-1-oxide
2,2-Dimethyl-4-(1-oxido-2-pyridinyl)-2H-chromen-6-carbonitril [German] [ACD/IUPAC Name]
2,2-Dimethyl-4-(1-oxido-2-pyridinyl)-2H-chromene-6-carbonitrile [ACD/IUPAC Name]
2,2-dimethyl-4-(1-oxidopyridin-2-yl)-2H-chromene-6-carbonitrile
2,2-Diméthyl-4-(1-oxydo-2-pyridinyl)-2H-chromène-6-carbonitrile [French] [ACD/IUPAC Name]
2H-1-Benzopyran-6-carbonitrile, 2,2-dimethyl-4-(1-oxido-2-pyridinyl)- [ACD/Index Name]
120280-37-7 [RN]
2,2-Dimethyl-4-(1-oxidopyridin-1-ium-2-yl)chromene-6-carbonitrile
2,2-Dimethyl-4-(1-oxy-pyridin-2-yl)-2H-chromene-6-carbonitrile
2H-1-Benzopyran-6-carbonitrile, 2,2-dimethyl-4-(2-pyridinyl)-, N-oxide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 512.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.3±3.0 kJ/mol
Flash Point: 263.4±30.1 °C
Index of Refraction: 1.608
Molar Refractivity: 81.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.22
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 26.09
ACD/KOC (pH 5.5): 359.34
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 26.09
ACD/KOC (pH 7.4): 359.34
Polar Surface Area: 58 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 45.5±7.0 dyne/cm
Molar Volume: 235.7±7.0 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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.66E-009  (Modified Grain method)
    Subcooled liquid VP: 3.41E-007 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):  64.86
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4543 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.907E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8695
   Biowin2 (Non-Linear Model)     :   0.9854
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2293  (months      )
   Biowin4 (Primary Survey Model) :   3.3032  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2802
   Biowin6 (MITI Non-Linear Model):   0.0645
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2208
 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):  4.55E-005 Pa (3.41E-007 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.066 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.704 
       Mackay model           :  0.841 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.9096 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.397 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.773 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.756E+004
      Log Koc:  4.575 

 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 = 1.222 (BCF = 16.67)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.91E-011 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.994E+007  hours   (8.309E+005 days)
    Half-Life from Model Lake : 2.175E+008  hours   (9.064E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       0.00113         0.785        1000       
   Water     14.9            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  0.128           1.3e+004     0          
     Persistence Time: 2.3e+003 hr




                    

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