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

Molecular FormulaC₂₃H₂₄N₆O₃
Average mass432.475 Da
Monoisotopic mass432.190979 Da
ChemSpider ID4316055

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Names and Synonyms
Database ID(s)

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

2-Amino-4-(1,5-dimethyl-1H-pyrazol-4-yl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-chinolincarbonitril [German] [ACD/IUPAC Name]

2-Amino-4-(1,5-diméthyl-1H-pyrazol-4-yl)-7,7-diméthyl-1-(3-nitrophényl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinoléinecarbonitrile [French] [ACD/IUPAC Name]

2-Amino-4-(1,5-dimethyl-1H-pyrazol-4-yl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile [ACD/IUPAC Name]

3-Quinolinecarbonitrile, 2-amino-4-(1,5-dimethyl-1H-pyrazol-4-yl)-1,4,5,6,7,8-hexahydro-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo- [ACD/Index Name]

(4S)-2-amino-4-(1,5-dimethylpyrazol-4-yl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

2-amino-4-(1,5-dimethyl-1H-pyrazol-4-yl)-1-{3-nitrophenyl}-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

2-amino-4-(1,5-dimethyl-1H-pyrazol-4-yl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

2-Amino-4-(1,5-dimethyl-1H-pyrazol-4-yl)-7,7-dimethyl-1-(3-nitro-phenyl)-5-oxo-1,4,5,6,7,8-hexahydro-quinoline-3-carbonitrile

2-amino-4-(1,5-dimethylpyrazol-4-yl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

514857-04-6 [RN]

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

AK-968/15607336 [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.4±0.1 g/cm³
Boiling Point:	683.4±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization:	100.2±3.0 kJ/mol
Flash Point:	367.1±31.5 °C
Index of Refraction:	1.689
Molar Refractivity:	119.4±0.5 cm³
#H bond acceptors:	9
#H bond donors:	2
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	0

ACD/LogP:	1.69
ACD/LogD (pH 5.5):	3.07
ACD/BCF (pH 5.5):	126.94
ACD/KOC (pH 5.5):	1112.59
ACD/LogD (pH 7.4):	3.08
ACD/BCF (pH 7.4):	128.00
ACD/KOC (pH 7.4):	1121.88
Polar Surface Area:	134 Å²
Polarizability:	47.4±0.5 10^-24cm³
Surface Tension:	57.5±7.0 dyne/cm
Molar Volume:	312.8±7.0 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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.96E-014  (Modified Grain method)
    Subcooled liquid VP: 4.12E-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):  10.73
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.577 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]:  5.282E-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)         :   0.4244
   Biowin2 (Non-Linear Model)     :   0.0418
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3768  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4927  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4431
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4107
 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):  5.49E-009 Pa (4.12E-011 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  546 
       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 = 197.0769 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.651 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    :  8142
      Log Koc:  3.911 

 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 = 1.650 (BCF = 44.63)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  5.28E-015 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 2.305E+011  hours   (9.604E+009 days)
    Half-Life from Model Lake : 2.515E+012  hours   (1.048E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       0.000411        0.963        1000       
   Water     6.64            4.32e+003    1000       
   Soil      93.2            8.64e+003    1000       
   Sediment  0.212           3.89e+004    0          
     Persistence Time: 6.46e+003 hr

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

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