ChemSpider 2D Image | MFCD00826165 | C24H24N4O3S

MFCD00826165

  • Molecular FormulaC24H24N4O3S
  • Average mass448.537 Da
  • Monoisotopic mass448.156921 Da
  • ChemSpider ID3782045

More details:

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

2-AMINO-4-(5-TERT-BUTYL-2-THIENYL)-1-(3-NITROPHENYL)-5-OXO-1,4,5,6,7,8-HEXAHYDRO-3-QUINOLINECARBONITRILE
2-Amino-4-(5-tert-butyl-2-thienyl)-1-(3-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
2-Amino-4-[5-(2-methyl-2-propanyl)-2-thienyl]-1-(3-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-chinolincarbonitril [German] [ACD/IUPAC Name]
2-Amino-4-[5-(2-méthyl-2-propanyl)-2-thiényl]-1-(3-nitrophényl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinoléinecarbonitrile [French] [ACD/IUPAC Name]
2-Amino-4-[5-(2-methyl-2-propanyl)-2-thienyl]-1-(3-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile [ACD/IUPAC Name]
311320-34-0 [RN]
3-Quinolinecarbonitrile, 2-amino-4-[5-(1,1-dimethylethyl)-2-thienyl]-1,4,5,6,7,8-hexahydro-1-(3-nitrophenyl)-5-oxo- [ACD/Index Name]
MFCD00826165
2-Amino-4-(5-(tert-butyl)thiophen-2-yl)-1-(3-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
2-amino-4-(5-tert-butylthiophen-2-yl)-1-(3-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1235/0056806 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 666.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.0±3.0 kJ/mol
Flash Point: 356.8±31.5 °C
Index of Refraction: 1.669
Molar Refractivity: 122.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 4.42
ACD/BCF (pH 5.5): 1352.36
ACD/KOC (pH 5.5): 6051.59
ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 7.4): 1362.85
ACD/KOC (pH 7.4): 6098.51
Polar Surface Area: 144 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 67.9±5.0 dyne/cm
Molar Volume: 329.1±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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.74E-014  (Modified Grain method)
    Subcooled liquid VP: 2.62E-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):  0.3013
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3128 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 :   5.64E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.124E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -12.637  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.387
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3621
   Biowin2 (Non-Linear Model)     :   0.0191
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4162  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5381  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5044
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2544
 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):  3.49E-009 Pa (2.62E-011 mm Hg)
  Log Koa (Koawin est  ): 17.387
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  859 
       Octanol/air (Koa) model:  5.98E+004 
   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 = 123.8775 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.036 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    :  8.251E+004
      Log Koc:  4.917 

 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 = 2.957 (BCF = 906.6)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  5.64E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.199E+011  hours   (9.161E+009 days)
    Half-Life from Model Lake : 2.398E+012  hours   (9.993E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              68.23  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  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       0.000516        1.33         1000       
   Water     3.36            4.32e+003    1000       
   Soil      87.4            8.64e+003    1000       
   Sediment  9.25            3.89e+004    0          
     Persistence Time: 8.67e+003 hr

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