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Search term: MF = 'C_{20}H_{13}N_{3}'
ChemSpider 2D Image | 5'-Amino-1,1':3',1''-terphenyl-4',6'-dicarbonitrile | C20H13N3

5'-Amino-1,1':3',1''-terphenyl-4',6'-dicarbonitrile

  • Molecular FormulaC20H13N3
  • Average mass295.337 Da
  • Monoisotopic mass295.110962 Da
  • ChemSpider ID581385

More details:

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

[1,1':3',1''-Terphenyl]-4',6'-dicarbonitrile, 5'-amino- [ACD/Index Name]
5'-Amino-1,1':3',1''-terphenyl-4',6'-dicarbonitril [German] [ACD/IUPAC Name]
5'-Amino-1,1':3',1''-terphenyl-4',6'-dicarbonitrile [ACD/IUPAC Name]
5'-Amino-1,1':3',1''-terphényl-4',6'-dicarbonitrile [French] [ACD/IUPAC Name]
2-amino-4,6-diphenylbenzene-1,3-dicarbonitrile
3',1'']terphenyl-4',6'-dicarbonitrile
36337-28-7 [RN]
5'-Amino-[1,1'
5'-Amino-[1,1':3',1''-terphenyl]-4',6'-dicarbonitrile

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

TimTec1_000090 [DBID]
ZINC00028059 [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: 556.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.9±3.0 kJ/mol
    Flash Point: 290.6±30.1 °C
    Index of Refraction: 1.692
    Molar Refractivity: 88.9±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.25
    ACD/LogD (pH 5.5): 3.97
    ACD/BCF (pH 5.5): 614.66
    ACD/KOC (pH 5.5): 3449.13
    ACD/LogD (pH 7.4): 3.97
    ACD/BCF (pH 7.4): 614.66
    ACD/KOC (pH 7.4): 3449.13
    Polar Surface Area: 74 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 70.5±5.0 dyne/cm
    Molar Volume: 232.1±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.11E-011  (Modified Grain method)
    Subcooled liquid VP: 8.98E-009 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):  1.671
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.074017 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-012  atm-m3/mole
   Group Method:   9.52E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.654E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -10.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.617
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2434
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2908  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1926  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0905
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0551
 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):  1.2E-006 Pa (8.98E-009 mm Hg)
  Log Koa (Koawin est  ): 14.617
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.51 
       Octanol/air (Koa) model:  102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.6838 E-12 cm3/molecule-sec
      Half-Life =     0.782 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.380 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.288E+005
      Log Koc:  5.110 

 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 = 2.571 (BCF = 372.6)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.057E+009  hours   (4.404E+007 days)
    Half-Life from Model Lake : 1.153E+010  hours   (4.804E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       0.000974        18.8         1000       
   Water     10.6            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  4.46            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

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