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Search term: MF = 'C_{26}H_{18}N_{2}O'
ChemSpider 2D Image | 2-Amino-4-(4-biphenylyl)-4H-benzo[h]chromene-3-carbonitrile | C26H18N2O

2-Amino-4-(4-biphenylyl)-4H-benzo[h]chromene-3-carbonitrile

  • Molecular FormulaC26H18N2O
  • Average mass374.434 Da
  • Monoisotopic mass374.141907 Da
  • ChemSpider ID2121235

More details:

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

2-Amino-4-(4-biphenylyl)-4H-benzo[h]chromen-3-carbonitril [German] [ACD/IUPAC Name]
2-Amino-4-(4-biphenylyl)-4H-benzo[h]chromene-3-carbonitrile [ACD/IUPAC Name]
2-Amino-4-(4-biphénylyl)-4H-benzo[h]chromène-3-carbonitrile [French] [ACD/IUPAC Name]
2-amino-4-[1,1'-biphenyl]-4-yl-4H-benzo[h]chromene-3-carbonitrile
4H-Naphtho[1,2-b]pyran-3-carbonitrile, 2-amino-4-[1,1'-biphenyl]-4-yl- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 618.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.6±3.0 kJ/mol
Flash Point: 327.6±31.5 °C
Index of Refraction: 1.738
Molar Refractivity: 114.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.04
ACD/LogD (pH 5.5): 5.92
ACD/BCF (pH 5.5): 18434.74
ACD/KOC (pH 5.5): 39323.11
ACD/LogD (pH 7.4): 5.92
ACD/BCF (pH 7.4): 18476.34
ACD/KOC (pH 7.4): 39411.85
Polar Surface Area: 59 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 68.2±5.0 dyne/cm
Molar Volume: 285.7±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.24E-013  (Modified Grain method)
    Subcooled liquid VP: 2.33E-010 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):  3.448
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.052141 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.04E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.177E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -9.541  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.051
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3448
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2028  (months      )
   Biowin4 (Primary Survey Model) :   3.2991  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0119
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1032
 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):  3.11E-008 Pa (2.33E-010 mm Hg)
  Log Koa (Koawin est  ): 14.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  96.6 
       Octanol/air (Koa) model:  27.6 
   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 = 153.6895 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.835 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.284375 E-17 cm3/molecule-sec
      Half-Life =     4.030 Days (at 7E11 mol/cm3)
      Half-Life =     96.717 Hrs
   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    :  5.19E+006
      Log Koc:  6.715 

 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 = 2.770 (BCF = 589.2)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  7.04E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.609E+008  hours   (6.705E+006 days)
    Half-Life from Model Lake : 1.756E+009  hours   (7.315E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       0.032           1.64         1000       
   Water     10.8            1.44e+003    1000       
   Soil      78.2            2.88e+003    1000       
   Sediment  10.9            1.3e+004     0          
     Persistence Time: 2.02e+003 hr

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