Found 84 results

Search term: MF = 'C_{22}H_{18}Cl_{2}N_{4}'
ChemSpider 2D Image | 2-Amino-6-benzyl-4-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile | C22H18Cl2N4

2-Amino-6-benzyl-4-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

  • Molecular FormulaC22H18Cl2N4
  • Average mass409.311 Da
  • Monoisotopic mass408.090851 Da
  • ChemSpider ID12211071

More details:

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

1,6-Naphthyridine-3-carbonitrile, 2-amino-4-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-6-(phenylmethyl)- [ACD/Index Name]
2-Amino-6-benzyl-4-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile [ACD/IUPAC Name]
2-Amino-6-benzyl-4-(2,4-dichlorophényl)-5,6,7,8-tétrahydro-1,6-naphtyridine-3-carbonitrile [French] [ACD/IUPAC Name]
2-Amino-6-benzyl-4-(2,4-dichlorphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-3-carbonitril [German] [ACD/IUPAC Name]
2-Amino-6-benzyl-4-(2,4-dichloro-phenyl)-5,6,7,8-tetrahydro-[1,6]naphthyridine-3-carbonitrile
2-amino-6-benzyl-4-(2,4-dichlorophenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
905808-68-6 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 579.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.7±3.0 kJ/mol
    Flash Point: 304.3±30.1 °C
    Index of Refraction: 1.703
    Molar Refractivity: 112.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.17
    ACD/LogD (pH 5.5): 4.91
    ACD/BCF (pH 5.5): 3000.14
    ACD/KOC (pH 5.5): 10004.14
    ACD/LogD (pH 7.4): 5.02
    ACD/BCF (pH 7.4): 3823.12
    ACD/KOC (pH 7.4): 12748.41
    Polar Surface Area: 66 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 74.7±5.0 dyne/cm
    Molar Volume: 289.2±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-012  (Modified Grain method)
    Subcooled liquid VP: 5.17E-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):  1.041
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4559 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.128E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -15.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.910
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0840
   Biowin2 (Non-Linear Model)     :   0.0037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1423  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3825  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7792
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4818
 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):  6.89E-008 Pa (5.17E-010 mm Hg)
  Log Koa (Koawin est  ): 19.910
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  43.5 
       Octanol/air (Koa) model:  2E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.6113 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.160 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    :  9.185E+005
      Log Koc:  5.963 

 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 = 3.045 (BCF = 1110)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.434E+013  hours   (2.264E+012 days)
    Half-Life from Model Lake : 5.928E+014  hours   (2.47E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       9.14e-008       2.32         1000       
   Water     3.12            4.32e+003    1000       
   Soil      85.8            8.64e+003    1000       
   Sediment  11.1            3.89e+004    0          
     Persistence Time: 9.15e+003 hr

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