ChemSpider 2D Image | 5-Amino-2-phenyl-7-(3-pyridinyl)-1,7-dihydropyrano[2,3-d]imidazole-6-carbonitrile | C18H13N5O

5-Amino-2-phenyl-7-(3-pyridinyl)-1,7-dihydropyrano[2,3-d]imidazole-6-carbonitrile

  • Molecular FormulaC18H13N5O
  • Average mass315.329 Da
  • Monoisotopic mass315.112000 Da
  • ChemSpider ID2496187

More details:

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

5-Amino-2-phenyl-7-(3-pyridinyl)-1,7-dihydropyrano[2,3-d]imidazol-6-carbonitril [German] [ACD/IUPAC Name]
5-Amino-2-phenyl-7-(3-pyridinyl)-1,7-dihydropyrano[2,3-d]imidazole-6-carbonitrile [ACD/IUPAC Name]
5-Amino-2-phényl-7-(3-pyridinyl)-1,7-dihydropyrano[2,3-d]imidazole-6-carbonitrile [French] [ACD/IUPAC Name]
Pyrano[2,3-d]imidazole-6-carbonitrile, 5-amino-1,7-dihydro-2-phenyl-7-(3-pyridinyl)- [ACD/Index Name]
(7S)-5-amino-2-phenyl-7-pyridin-3-yl-1,7-dihydropyrano[2,3-d]imidazole-6-carbonitrile
353468-57-2 [RN]
5-amino-2-phenyl-7-(3-pyridinyl)-3,7-dihydropyrano[2,3-d]imidazole-6-carbonitrile
5-amino-2-phenyl-7-(3-pyridyl)-7H-pyrano[3,2-d]imidazole-6-carbonitrile
5-amino-2-phenyl-7-(pyridin-3-yl)-3,7-dihydropyrano[2,3-d]imidazole-6-carbonitrile
5-amino-2-phenyl-7-(pyridin-3-yl)-3H,7H-pyrano[2,3-d]imidazole-6-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11532031 [DBID]
MLS000085434 [DBID]
SMR000020170 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 651.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.0±3.0 kJ/mol
    Flash Point: 347.8±31.5 °C
    Index of Refraction: 1.727
    Molar Refractivity: 86.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.16
    ACD/LogD (pH 5.5): 2.09
    ACD/BCF (pH 5.5): 21.74
    ACD/KOC (pH 5.5): 300.62
    ACD/LogD (pH 7.4): 2.16
    ACD/BCF (pH 7.4): 25.63
    ACD/KOC (pH 7.4): 354.41
    Polar Surface Area: 101 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 87.9±5.0 dyne/cm
    Molar Volume: 218.4±5.0 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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  618.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.22E-014  (Modified Grain method)
    Subcooled liquid VP: 2.43E-011 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):  47.31
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  499.94 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.49E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.563E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -15.514  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.934
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6447
   Biowin2 (Non-Linear Model)     :   0.8090
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0951  (months      )
   Biowin4 (Primary Survey Model) :   3.2068  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2686
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5586
 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):  3.24E-009 Pa (2.43E-011 mm Hg)
  Log Koa (Koawin est  ): 17.934
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  926 
       Octanol/air (Koa) model:  2.11E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.4609 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.875 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.575E+005
      Log Koc:  5.197 

 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 = 1.162 (BCF = 14.52)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  7.49E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.386E+014  hours   (5.774E+012 days)
    Half-Life from Model Lake : 1.512E+015  hours   (6.299E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       3.03e-006       3.75         1000       
   Water     15.7            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  0.116           1.3e+004     0          
     Persistence Time: 2.3e+003 hr

    Click to predict properties on the Chemicalize site


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