ChemSpider 2D Image | 4-[(Z)-(4,4-Dimethyl-4,5-dihydro-1H-[1,2]dithiolo[3,4-c]quinolin-1-ylidene)amino]-N,N-diethylaniline | C22H25N3S2

4-[(Z)-(4,4-Dimethyl-4,5-dihydro-1H-[1,2]dithiolo[3,4-c]quinolin-1-ylidene)amino]-N,N-diethylaniline

  • Molecular FormulaC22H25N3S2
  • Average mass395.584 Da
  • Monoisotopic mass395.148987 Da
  • ChemSpider ID1474854

  • Double-bond stereo - Double-bond stereo

More details:

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

1,4-Benzenediamine, N4-[(1Z)-4,5-dihydro-4,4-dimethyl-1H-[1,2]dithiolo[3,4-c]quinolin-1-ylidene]-N1,N1-diethyl- [ACD/Index Name]
4-[(Z)-(4,4-Dimethyl-4,5-dihydro-1H-[1,2]dithiolo[3,4-c]chinolin-1-yliden)amino]-N,N-diethylanilin [German] [ACD/IUPAC Name]
4-[(Z)-(4,4-Diméthyl-4,5-dihydro-1H-[1,2]dithiolo[3,4-c]quinoléin-1-ylidène)amino]-N,N-diéthylaniline [French] [ACD/IUPAC Name]
4-[(Z)-(4,4-Dimethyl-4,5-dihydro-1H-[1,2]dithiolo[3,4-c]quinolin-1-ylidene)amino]-N,N-diethylaniline [ACD/IUPAC Name]
N'-[(1Z)-4,4-dimethyl-4,5-dihydro-1H-[1,2]dithiolo[3,4-c]quinolin-1-ylidene]-N,N-diethylbenzene-1,4-diamine
(Z)-N1-(4,4-dimethyl-4,5-dihydro-1H-[1,2]dithiolo[3,4-c]quinolin-1-ylidene)-N4,N4-diethylbenzene-1,4-diamine
{4-[(4,4-dimethyl(4,5-dihydro-1,2-dithioleno[5,4-c]quinolinylidene))azamethyl]phenyl}diethylamine
1,4-benzenediamine, N'-[(1Z)-4,5-dihydro-4,4-dimethyl-1H-[1,2]dithiolo[3,4-c]quinolin-1-ylidene]-N,N-diethyl-
375842-29-8 [RN]
4-[(4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-ylidene)amino]-N,N-diethylaniline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/40741297 [DBID]
ZINC02299290 [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: 592.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.3±3.0 kJ/mol
    Flash Point: 312.0±32.9 °C
    Index of Refraction: 1.658
    Molar Refractivity: 119.2±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 7.28
    ACD/LogD (pH 5.5): 4.99
    ACD/BCF (pH 5.5): 1698.18
    ACD/KOC (pH 5.5): 2853.98
    ACD/LogD (pH 7.4): 6.27
    ACD/BCF (pH 7.4): 32161.35
    ACD/KOC (pH 7.4): 54050.89
    Polar Surface Area: 78 Å2
    Polarizability: 47.3±0.5 10-24cm3
    Surface Tension: 45.8±7.0 dyne/cm
    Molar Volume: 323.7±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) =  6.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-010  (Modified Grain method)
    Subcooled liquid VP: 1.64E-008 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):  0.01402
       log Kow used: 6.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00081877 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.495E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.28  (KowWin est)
  Log Kaw used:  -8.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0637
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7231  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7272  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4734
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8806
 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):  2.19E-006 Pa (1.64E-008 mm Hg)
  Log Koa (Koawin est  ): 15.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37 
       Octanol/air (Koa) model:  437 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 553.0415 E-12 cm3/molecule-sec
      Half-Life =     0.019 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.925 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.525E+006
      Log Koc:  6.402 

 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 = 4.139 (BCF = 1.377e+004)
       log Kow used: 6.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.445E+007  hours   (1.852E+006 days)
    Half-Life from Model Lake : 4.849E+008  hours   (2.02E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.04  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.27  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       0.00105         0.448        1000       
   Water     1.08            4.32e+003    1000       
   Soil      50.9            8.64e+003    1000       
   Sediment  48              3.89e+004    0          
     Persistence Time: 1.14e+004 hr

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