ChemSpider 2D Image | 4-[(2,6-Dimethylphenyl)amino]-7,7-dimethyl-1-phenyl-8-oxa-1,3-diazaspiro[4.5]dec-3-ene-2-thione | C23H27N3OS

4-[(2,6-Dimethylphenyl)amino]-7,7-dimethyl-1-phenyl-8-oxa-1,3-diazaspiro[4.5]dec-3-ene-2-thione

  • Molecular FormulaC23H27N3OS
  • Average mass393.545 Da
  • Monoisotopic mass393.187469 Da
  • ChemSpider ID3223769

More details:

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

(4Z)-4-[(2,6-Dimethylphenyl)imino]-7,7-dimethyl-1-phenyl-8-oxa-1,3-diazaspiro[4.5]decane-2-thione
4-[(2,6-Dimethylphenyl)amino]-7,7-dimethyl-1-phenyl-8-oxa-1,3-diazaspiro[4.5]dec-3-en-2-thion [German] [ACD/IUPAC Name]
4-[(2,6-Dimethylphenyl)amino]-7,7-dimethyl-1-phenyl-8-oxa-1,3-diazaspiro[4.5]dec-3-ene-2-thione [ACD/IUPAC Name]
4-[(2,6-Diméthylphényl)amino]-7,7-diméthyl-1-phényl-8-oxa-1,3-diazaspiro[4.5]déc-3-ène-2-thione [French] [ACD/IUPAC Name]
8-Oxa-1,3-diazaspiro[4.5]dec-3-ene-2-thione, 4-[(2,6-dimethylphenyl)amino]-7,7-dimethyl-1-phenyl- [ACD/Index Name]
8-Oxa-1,3-diazaspiro[4.5]decane-2-thione, 4-[(2,6-dimethylphenyl)imino]-7,7-dimethyl-1-phenyl-, (4Z)-
(1Z)-1-(2,6-DIMETHYLPHENYL)IMINO-9,9-DIMETHYL-4-PHENYL-8-OXA-2,4-DIAZASPIRO[4.5]DECANE-3-THIONE
(4Z)-4-[(2,6-dimethylphenyl)imino]-7,7-dimethyl-1-phenyl-8-oxa-1,3-diazaspiro[4.5]dec-2-ene-2-thiol
306978-86-9 [RN]
4-(2,6-dimethylanilino)-7,7-dimethyl-1-phenyl-8-oxa-1,3-diazaspiro[4.5]dec-3-ene-2-thione

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

MLS000552149 [DBID]
SMR000145863 [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: 503.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.3±3.0 kJ/mol
    Flash Point: 258.2±32.9 °C
    Index of Refraction: 1.627
    Molar Refractivity: 117.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.34
    ACD/LogD (pH 5.5): 4.48
    ACD/BCF (pH 5.5): 1500.32
    ACD/KOC (pH 5.5): 6529.17
    ACD/LogD (pH 7.4): 4.48
    ACD/BCF (pH 7.4): 1503.37
    ACD/KOC (pH 7.4): 6542.43
    Polar Surface Area: 69 Å2
    Polarizability: 46.6±0.5 10-24cm3
    Surface Tension: 42.2±7.0 dyne/cm
    Molar Volume: 331.3±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) =  6.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-011  (Modified Grain method)
    Subcooled liquid VP: 3.14E-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):  0.006679
       log Kow used: 6.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0121e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.33E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.527E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.68  (KowWin est)
  Log Kaw used:  -8.419  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.099
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0588
   Biowin2 (Non-Linear Model)     :   0.0033
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5797  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9282  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1444
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7433
 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):  4.19E-007 Pa (3.14E-009 mm Hg)
  Log Koa (Koawin est  ): 15.099
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.17 
       Octanol/air (Koa) model:  308 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.2735 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.593 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.077E+004
      Log Koc:  4.318 

 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 = 4.440 (BCF = 2.757e+004)
       log Kow used: 6.68 (estimated)

 Volatilization from Water:
    Henry LC:  9.33E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.245E+007  hours   (5.187E+005 days)
    Half-Life from Model Lake : 1.358E+008  hours   (5.659E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.64  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.86  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       0.00456         1.19         1000       
   Water     0.915           4.32e+003    1000       
   Soil      43.5            8.64e+003    1000       
   Sediment  55.6            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

    Click to predict properties on the Chemicalize site


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