ChemSpider 2D Image | 4-[(2,6-Dimethylphenyl)amino]-1-(4-ethoxyphenyl)-1,3-diazaspiro[4.5]dec-3-ene-2-thione | C24H29N3OS

4-[(2,6-Dimethylphenyl)amino]-1-(4-ethoxyphenyl)-1,3-diazaspiro[4.5]dec-3-ene-2-thione

  • Molecular FormulaC24H29N3OS
  • Average mass407.572 Da
  • Monoisotopic mass407.203125 Da
  • ChemSpider ID1498273

More details:

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

(4Z)-4-[(2,6-dimethylphenyl)imino]-1-(4-ethoxyphenyl)-1,3-diazaspiro[4.5]decane-2-thione
1,3-Diazaspiro[4.5]dec-3-ene-2-thione, 4-[(2,6-dimethylphenyl)amino]-1-(4-ethoxyphenyl)- [ACD/Index Name]
1,3-Diazaspiro[4.5]decane-2-thione, 4-[(2,6-dimethylphenyl)imino]-1-(4-ethoxyphenyl)-, (4Z)-
4-[(2,6-Dimethylphenyl)amino]-1-(4-ethoxyphenyl)-1,3-diazaspiro[4.5]dec-3-en-2-thion [German] [ACD/IUPAC Name]
4-[(2,6-Dimethylphenyl)amino]-1-(4-ethoxyphenyl)-1,3-diazaspiro[4.5]dec-3-ene-2-thione [ACD/IUPAC Name]
4-[(2,6-Diméthylphényl)amino]-1-(4-éthoxyphényl)-1,3-diazaspiro[4.5]déc-3-ène-2-thione [French] [ACD/IUPAC Name]
370076-84-9 [RN]
4-(2,6-dimethylanilino)-1-(4-ethoxyphenyl)-1,3-diazaspiro[4.5]dec-3-ene-2-thione

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

ZINC02350896 [DBID]
ZINC04734215 [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: 538.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.5±3.0 kJ/mol
    Flash Point: 279.3±32.9 °C
    Index of Refraction: 1.628
    Molar Refractivity: 121.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.06
    ACD/LogD (pH 5.5): 4.75
    ACD/BCF (pH 5.5): 2389.52
    ACD/KOC (pH 5.5): 9108.23
    ACD/LogD (pH 7.4): 4.75
    ACD/BCF (pH 7.4): 2396.35
    ACD/KOC (pH 7.4): 9134.27
    Polar Surface Area: 69 Å2
    Polarizability: 48.3±0.5 10-24cm3
    Surface Tension: 42.6±7.0 dyne/cm
    Molar Volume: 342.8±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) =  8.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.22E-012  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  0.0003168
       log Kow used: 8.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4711e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.97E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.837E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.12  (KowWin est)
  Log Kaw used:  -6.692  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.812
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5872
   Biowin2 (Non-Linear Model)     :   0.4218
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6894  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1434  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0203
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2310
 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):  1.41E-007 Pa (1.06E-009 mm Hg)
  Log Koa (Koawin est  ): 14.812
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.2 
       Octanol/air (Koa) model:  159 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.3849 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.628 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.109E+005
      Log Koc:  5.324 

 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 = 3.269 (BCF = 1860)
       log Kow used: 8.12 (estimated)

 Volatilization from Water:
    Henry LC:  4.97E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.378E+005  hours   (9910 days)
    Half-Life from Model Lake : 2.595E+006  hours   (1.081E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.00521         1.26         1000       
   Water     0.747           4.32e+003    1000       
   Soil      40.2            8.64e+003    1000       
   Sediment  59.1            3.89e+004    0          
     Persistence Time: 1.08e+004 hr

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