ChemSpider 2D Image | MFCD03854989 | C22H28N4O3

MFCD03854989

  • Molecular FormulaC22H28N4O3
  • Average mass396.483 Da
  • Monoisotopic mass396.216156 Da
  • ChemSpider ID2181398

More details:

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

2-Amino-4-(2,5-dimethoxyphenyl)-1-(dimethylamino)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-chinolincarbonitril [German] [ACD/IUPAC Name]
2-Amino-4-(2,5-diméthoxyphényl)-1-(diméthylamino)-7,7-diméthyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinoléinecarbonitrile [French] [ACD/IUPAC Name]
2-Amino-4-(2,5-dimethoxyphenyl)-1-(dimethylamino)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile [ACD/IUPAC Name]
3-Quinolinecarbonitrile, 2-amino-4-(2,5-dimethoxyphenyl)-1-(dimethylamino)-1,4,5,6,7,8-hexahydro-7,7-dimethyl-5-oxo- [ACD/Index Name]
MFCD03854989
2-amino-4-(2,5-dimethoxyphenyl)-1-(dimethylamino)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
2-amino-4-(2,5-dimethoxyphenyl)-1-(dimethylamino)-7,7-dimethyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carbonitrile
2-Amino-4-(2,5-dimethoxy-phenyl)-1-dimethylamino-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-quinoline-3-carbonitrile

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

A3304/0140426 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 580.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.9±3.0 kJ/mol
Flash Point: 305.0±32.9 °C
Index of Refraction: 1.609
Molar Refractivity: 110.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.62
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 80.60
ACD/KOC (pH 5.5): 714.11
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 122.40
ACD/KOC (pH 7.4): 1084.48
Polar Surface Area: 92 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 56.2±5.0 dyne/cm
Molar Volume: 319.3±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-011  (Modified Grain method)
    Subcooled liquid VP: 4.14E-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):  591.9
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8763e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Hydrazines
       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]:  2.441E-014 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)         :   1.1610
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8393  (months      )
   Biowin4 (Primary Survey Model) :   3.1638  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2701
   Biowin6 (MITI Non-Linear Model):   0.0202
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4418
 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):  5.52E-007 Pa (4.14E-009 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.43 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 271.3404 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.382 Min
   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): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.004E+004
      Log Koc:  4.002 

 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 = 0.633 (BCF = 4.296)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-014 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 4.775E+010  hours   (1.99E+009 days)
    Half-Life from Model Lake : 5.209E+011  hours   (2.17E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       6.48e-005       0.753        1000       
   Water     29.4            1.44e+003    1000       
   Soil      70.6            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.65e+003 hr

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