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Search term: MF = 'C_{18}H_{16}N_{4}O'
ChemSpider 2D Image | 8,8-Dimethyl-2-phenyl-8,9-dihydro-6H-pyrano[4',3':4,5]pyrrolo[1,2-b][1,2,4]triazine-10-carbonitrile | C18H16N4O

8,8-Dimethyl-2-phenyl-8,9-dihydro-6H-pyrano[4',3':4,5]pyrrolo[1,2-b][1,2,4]triazine-10-carbonitrile

  • Molecular FormulaC18H16N4O
  • Average mass304.346 Da
  • Monoisotopic mass304.132416 Da
  • ChemSpider ID537754

More details:

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

6H-Pyrano[4',3':4,5]pyrrolo[1,2-b][1,2,4]triazine-10-carbonitrile, 8,9-dihydro-8,8-dimethyl-2-phenyl- [ACD/Index Name]
8,8-Dimethyl-2-phenyl-8,9-dihydro-6H-pyrano[4',3':4,5]pyrrolo[1,2-b][1,2,4]triazin-10-carbonitril [German] [ACD/IUPAC Name]
8,8-Dimethyl-2-phenyl-8,9-dihydro-6H-pyrano[4',3':4,5]pyrrolo[1,2-b][1,2,4]triazine-10-carbonitrile [ACD/IUPAC Name]
8,8-Diméthyl-2-phényl-8,9-dihydro-6H-pyrano[4',3':4,5]pyrrolo[1,2-b][1,2,4]triazine-10-carbonitrile [French] [ACD/IUPAC Name]
329213-49-2 [RN]
7,7-Dimethyl-2-phenyl-7,8-dihydro-5H-6-oxa-1,4,4a-triaza-fluorene-9-carbonitrile
8,8-dimethyl-2-phenyl-6,9-dihydropyrano[2,3]pyrrolo[4,5-b][1,2,4]triazine-10-carbonitrile
8,8-dimethyl-2-phenyl-8,9-dihydro-6H-pyrano[3,4-b]1,2,4-triazino[2,3-d]pyrrole -10-carbonitrile
8,8-dimethyl-2-phenyl-8,9-dihydro-6H-pyrano[3,4-b]1,2,4-triazino[2,3-d]pyrrole-10-carbonitrile

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

TimTec1_000254 [DBID]
ZINC00055394 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.679
Molar Refractivity: 88.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 63 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 51.3±7.0 dyne/cm
Molar Volume: 235.4±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-009  (Modified Grain method)
    Subcooled liquid VP: 1.9E-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):  19.91
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.566 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.56E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.893E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -11.510  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.440
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5611
   Biowin2 (Non-Linear Model)     :   0.6352
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1706  (months      )
   Biowin4 (Primary Survey Model) :   3.1166  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1138
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3981
 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):  2.53E-005 Pa (1.9E-007 mm Hg)
  Log Koa (Koawin est  ): 14.440
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.118 
       Octanol/air (Koa) model:  67.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.811 
       Mackay model           :  0.905 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.2664 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.391 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.858 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.41E+004
      Log Koc:  4.533 

 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 = 1.554 (BCF = 35.79)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.351E+010  hours   (5.629E+008 days)
    Half-Life from Model Lake : 1.474E+011  hours   (6.141E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       2.77e-006       2.78         1000       
   Water     11.1            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  0.235           1.3e+004     0          
     Persistence Time: 2.65e+003 hr

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