ChemSpider 2D Image | MFCD00826645 | C22H20N4O3S

MFCD00826645

  • Molecular FormulaC22H20N4O3S
  • Average mass420.484 Da
  • Monoisotopic mass420.125610 Da
  • ChemSpider ID3754865

More details:

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

2-Amino-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-4-(3-thienyl)-1,4,5,6,7,8-hexahydro-3-chinolincarbonitril [German] [ACD/IUPAC Name]
2-Amino-7,7-diméthyl-1-(4-nitrophényl)-5-oxo-4-(3-thiényl)-1,4,5,6,7,8-hexahydro-3-quinoléinecarbonitrile [French] [ACD/IUPAC Name]
2-Amino-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-4-(3-thienyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile [ACD/IUPAC Name]
2-Amino-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-4-(3-thienyl)-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
311323-44-1 [RN]
3-Quinolinecarbonitrile, 2-amino-1,4,5,6,7,8-hexahydro-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-4-(3-thienyl)- [ACD/Index Name]
MFCD00826645
2-amino-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-4-(3-thienyl)-1,4,6,7,8-pentahydroquinoline-3-carbonitrile
2-amino-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-4-(thiophen-3-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
2-Amino-7,7-dimethyl-1-(4-nitro-phenyl)-5-oxo-4-thiophen-3-yl-1,4,5,6,7,8-hexahydro-quinoline-3-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1267/0057968 [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: 676.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.3±3.0 kJ/mol
Flash Point: 363.1±31.5 °C
Index of Refraction: 1.690
Molar Refractivity: 113.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 425.38
ACD/KOC (pH 5.5): 2644.82
ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 7.4): 428.40
ACD/KOC (pH 7.4): 2663.61
Polar Surface Area: 144 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 72.1±5.0 dyne/cm
Molar Volume: 297.3±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-013  (Modified Grain method)
    Subcooled liquid VP: 9.35E-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):  3.483
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8378 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.85E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.305E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -12.803  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.513
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3755
   Biowin2 (Non-Linear Model)     :   0.0282
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4782  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5786  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4329
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1502
 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):  1.25E-008 Pa (9.35E-011 mm Hg)
  Log Koa (Koawin est  ): 16.513
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  241 
       Octanol/air (Koa) model:  8E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.1824 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.114 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    :  2.748E+004
      Log Koc:  4.439 

 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 = 2.158 (BCF = 143.8)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.85E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.118E+011  hours   (1.299E+010 days)
    Half-Life from Model Lake : 3.402E+012  hours   (1.417E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       0.000111        1.39         1000       
   Water     4.43            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.865           3.89e+004    0          
     Persistence Time: 7.8e+003 hr

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