ChemSpider 2D Image | 2-Amino-7,7-dimethyl-4-(4-methylphenyl)-5-oxo-1-(1H-1,2,4-triazol-5-yl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile | C21H22N6O

2-Amino-7,7-dimethyl-4-(4-methylphenyl)-5-oxo-1-(1H-1,2,4-triazol-5-yl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

  • Molecular FormulaC21H22N6O
  • Average mass374.439 Da
  • Monoisotopic mass374.185516 Da
  • ChemSpider ID3311719

More details:

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

2-Amino-7,7-dimethyl-4-(4-methylphenyl)-5-oxo-1-(1H-1,2,4-triazol-5-yl)-1,4,5,6,7,8-hexahydro-3-chinolincarbonitril [German] [ACD/IUPAC Name]
2-Amino-7,7-diméthyl-4-(4-méthylphényl)-5-oxo-1-(1H-1,2,4-triazol-5-yl)-1,4,5,6,7,8-hexahydro-3-quinoléinecarbonitrile [French] [ACD/IUPAC Name]
2-Amino-7,7-dimethyl-4-(4-methylphenyl)-5-oxo-1-(1H-1,2,4-triazol-5-yl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile [ACD/IUPAC Name]
3-Quinolinecarbonitrile, 2-amino-1,4,5,6,7,8-hexahydro-7,7-dimethyl-4-(4-methylphenyl)-5-oxo-1-(1H-1,2,4-triazol-5-yl)- [ACD/Index Name]
(4S)-2-amino-7,7-dimethyl-4-(4-methylphenyl)-5-oxo-1-(1H-1,2,4-triazol-5-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile
2-amino-7,7-dimethyl-4-(4-methylphenyl)-5-oxo-1-(1H-1,2,4-triazol-5-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile
442522-76-1 [RN]
AGN-PC-0JZIW8
CHEMBL1527179
DZFPPIPJPSXMSE-UHFFFAOYSA-N
More...

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

AN-919/40736421 [DBID]
MLS000537438 [DBID]
SMR000161053 [DBID]
UNM000000628001 [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: 654.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.3±3.0 kJ/mol
    Flash Point: 349.3±34.3 °C
    Index of Refraction: 1.670
    Molar Refractivity: 103.5±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.86
    ACD/LogD (pH 5.5): 3.36
    ACD/BCF (pH 5.5): 211.35
    ACD/KOC (pH 5.5): 1601.05
    ACD/LogD (pH 7.4): 3.37
    ACD/BCF (pH 7.4): 213.76
    ACD/KOC (pH 7.4): 1619.32
    Polar Surface Area: 112 Å2
    Polarizability: 41.0±0.5 10-24cm3
    Surface Tension: 74.7±5.0 dyne/cm
    Molar Volume: 277.3±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.64E-013  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  57.49
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11758 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.120E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7571
   Biowin2 (Non-Linear Model)     :   0.5500
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6746  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6849  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0833
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1171
 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):  1.59E-008 Pa (1.19E-010 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  189 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.9193 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.311 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.450625 E-17 cm3/molecule-sec
      Half-Life =     0.154 Days (at 7E11 mol/cm3)
      Half-Life =      3.691 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    :  3.859E+004
      Log Koc:  4.587 

 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 = 1.668 (BCF = 46.61)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-015 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 3.632E+011  hours   (1.513E+010 days)
    Half-Life from Model Lake : 3.962E+012  hours   (1.651E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       8.17e-005       1.53         1000       
   Water     6.38            4.32e+003    1000       
   Soil      93.4            8.64e+003    1000       
   Sediment  0.221           3.89e+004    0          
     Persistence Time: 6.69e+003 hr

    Click to predict properties on the Chemicalize site


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