ChemSpider 2D Image | MFCD01240682 | C28H28N4O2S

MFCD01240682

  • Molecular FormulaC28H28N4O2S
  • Average mass484.612 Da
  • Monoisotopic mass484.193298 Da
  • ChemSpider ID4215023

More details:

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

2-Amino-1-(3-cyan-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-(4-ethoxyphenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-chinolincarbonitril [German] [ACD/IUPAC Name]
2-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-yl)-4-(4-ethoxyphenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
2-Amino-1-(3-cyano-5,6,7,8-tétrahydro-4H-cyclohepta[b]thiophén-2-yl)-4-(4-éthoxyphényl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinoléinecarbonitrile [French] [ACD/IUPAC Name]
2-Amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-(4-ethoxyphenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile [ACD/IUPAC Name]
312266-38-9 [RN]
3-Quinolinecarbonitrile, 2-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-yl)-4-(4-ethoxyphenyl)-1,4,5,6,7,8-hexahydro-5-oxo- [ACD/Index Name]
MFCD01240682
(4S)-2-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
2-[2-amino-3-cyano-4-(4-ethoxyphenyl)-5-oxo-1,4,6,7,8-pentahydroquinolyl]-4,5,6,7,8-pentahydrocyclohepta[1,2-b]thiophene-3-carbonitrile
2-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-yl)-4-(4-ethoxyphenyl)-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

A1687/0072039 [DBID]
AG-205/37049093 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 778.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 113.3±3.0 kJ/mol
    Flash Point: 424.8±32.9 °C
    Index of Refraction: 1.669
    Molar Refractivity: 134.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.13
    ACD/LogD (pH 5.5): 4.76
    ACD/BCF (pH 5.5): 2441.86
    ACD/KOC (pH 5.5): 9240.81
    ACD/LogD (pH 7.4): 4.76
    ACD/BCF (pH 7.4): 2457.86
    ACD/KOC (pH 7.4): 9301.37
    Polar Surface Area: 131 Å2
    Polarizability: 53.5±0.5 10-24cm3
    Surface Tension: 70.3±5.0 dyne/cm
    Molar Volume: 361.5±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) =  5.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  674.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.3E-016  (Modified Grain method)
    Subcooled liquid VP: 8.17E-013 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):  0.08248
       log Kow used: 5.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.41204 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 :   5.28E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.417E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.60  (KowWin est)
  Log Kaw used:  -13.666  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.266
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3822
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4280  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6227  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2450
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7557
 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):  1.09E-010 Pa (8.17E-013 mm Hg)
  Log Koa (Koawin est  ): 19.266
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.75E+004 
       Octanol/air (Koa) model:  4.53E+006 
   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 = 166.1938 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.772 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    :  8.791E+005
      Log Koc:  5.944 

 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 = 3.610 (BCF = 4072)
       log Kow used: 5.60 (estimated)

 Volatilization from Water:
    Henry LC:  5.28E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.441E+012  hours   (1.017E+011 days)
    Half-Life from Model Lake : 2.663E+013  hours   (1.11E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              89.42  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.67  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       0.00121         1.09         1000       
   Water     1.91            4.32e+003    1000       
   Soil      66.3            8.64e+003    1000       
   Sediment  31.8            3.89e+004    0          
     Persistence Time: 1.05e+004 hr

    Click to predict properties on the Chemicalize site


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