ChemSpider 2D Image | (4Z)-N-(2,6-Dimethylphenyl)-1-(2-methoxyphenyl)-2-(methylsulfanyl)-1,3-diazaspiro[4.5]dec-2-en-4-imine | C24H29N3OS

(4Z)-N-(2,6-Dimethylphenyl)-1-(2-methoxyphenyl)-2-(methylsulfanyl)-1,3-diazaspiro[4.5]dec-2-en-4-imine

  • Molecular FormulaC24H29N3OS
  • Average mass407.572 Da
  • Monoisotopic mass407.203125 Da
  • ChemSpider ID1463228

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z)-N-(2,6-Dimethylphenyl)-1-(2-methoxyphenyl)-2-(methylsulfanyl)-1,3-diazaspiro[4.5]dec-2-en-4-imin [German] [ACD/IUPAC Name]
(4Z)-N-(2,6-Dimethylphenyl)-1-(2-methoxyphenyl)-2-(methylsulfanyl)-1,3-diazaspiro[4.5]dec-2-en-4-imine [ACD/IUPAC Name]
(4Z)-N-(2,6-Diméthylphényl)-1-(2-méthoxyphényl)-2-(méthylsulfanyl)-1,3-diazaspiro[4.5]déc-2-én-4-imine [French] [ACD/IUPAC Name]
Benzenamine, N-[(4Z)-1-(2-methoxyphenyl)-2-(methylthio)-1,3-diazaspiro[4.5]dec-2-en-4-ylidene]-2,6-dimethyl- [ACD/Index Name]
N-[(4Z)-1-(2-methoxyphenyl)-2-(methylsulfanyl)-1,3-diazaspiro[4.5]dec-2-en-4-ylidene]-2,6-dimethylaniline
(Z)-N-(1-(2-methoxyphenyl)-2-(methylthio)-1,3-diazaspiro[4.5]dec-2-en-4-ylidene)-2,6-dimethylaniline
372171-41-0 [RN]

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

ZINC02274742 [DBID]
ZINC02274743 [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: 561.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.4±3.0 kJ/mol
    Flash Point: 293.1±32.9 °C
    Index of Refraction: 1.619
    Molar Refractivity: 122.0±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.72
    ACD/LogD (pH 5.5): 5.95
    ACD/BCF (pH 5.5): 19492.90
    ACD/KOC (pH 5.5): 40920.09
    ACD/LogD (pH 7.4): 5.95
    ACD/BCF (pH 7.4): 19546.48
    ACD/KOC (pH 7.4): 41032.57
    Polar Surface Area: 62 Å2
    Polarizability: 48.4±0.5 10-24cm3
    Surface Tension: 42.7±7.0 dyne/cm
    Molar Volume: 347.8±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) =  7.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-010  (Modified Grain method)
    Subcooled liquid VP: 1.67E-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):  0.0006455
       log Kow used: 7.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0014491 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.75E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.255E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.76  (KowWin est)
  Log Kaw used:  -8.629  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.389
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6108
   Biowin2 (Non-Linear Model)     :   0.2498
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8785  (months      )
   Biowin4 (Primary Survey Model) :   3.0463  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0023
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4909
 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):  2.23E-006 Pa (1.67E-008 mm Hg)
  Log Koa (Koawin est  ): 16.389
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35 
       Octanol/air (Koa) model:  6.01E+003 
   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 = 152.2760 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.843 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.841E+006
      Log Koc:  6.453 

 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 = 3.765 (BCF = 5826)
       log Kow used: 7.76 (estimated)

 Volatilization from Water:
    Henry LC:  5.75E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.056E+007  hours   (8.565E+005 days)
    Half-Life from Model Lake : 2.243E+008  hours   (9.344E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.00597         1.69         1000       
   Water     1.26            1.44e+003    1000       
   Soil      37.9            2.88e+003    1000       
   Sediment  60.9            1.3e+004     0          
     Persistence Time: 5.56e+003 hr

    Click to predict properties on the Chemicalize site


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