ChemSpider 2D Image | 2-(4-Methylphenyl)-1,2,4-triazaspiro[4.6]undecane-3-thione | C15H21N3S

2-(4-Methylphenyl)-1,2,4-triazaspiro[4.6]undecane-3-thione

  • Molecular FormulaC15H21N3S
  • Average mass275.412 Da
  • Monoisotopic mass275.145630 Da
  • ChemSpider ID1172307

More details:






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

1,2,4-Triazaspiro[4.6]undecane-3-thione, 2-(4-methylphenyl)- [ACD/Index Name]
2-(4-Methylphenyl)-1,2,4-triazaspiro[4.6]undecan-3-thion [German] [ACD/IUPAC Name]
2-(4-Methylphenyl)-1,2,4-triazaspiro[4.6]undecane-3-thione [ACD/IUPAC Name]
2-(4-Méthylphényl)-1,2,4-triazaspiro[4.6]undécane-3-thione [French] [ACD/IUPAC Name]
2-(4-methylphenyl)-1,2,4-triazaspiro[4.6]undec-3-ene-3-thiol
2-p-Tolyl-1,2,4-triaza-spiro[4.6]undec-3-ene-3-thiol
2-p-Tolyl-1,2,4-triaza-spiro[4.6]undecane-3-thione
3-(4-methylphenyl)-1,3,4-triazaspiro[4.6]undecane-2-thione
312507-91-8 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)

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

A1930/0081198 [DBID]
AG-205/12502046 [DBID]
ChemDiv1_025700 [DBID]
ZINC01288577 [DBID]
ZINC04190408 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 401.9±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 196.9±26.8 °C
Index of Refraction: 1.648
Molar Refractivity: 82.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 626.30
ACD/KOC (pH 5.5): 3495.36
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 626.52
ACD/KOC (pH 7.4): 3496.61
Polar Surface Area: 59 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 58.8±5.0 dyne/cm
Molar Volume: 227.2±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) =  5.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-008  (Modified Grain method)
    Subcooled liquid VP: 6.6E-007 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):  3.03
       log Kow used: 5.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.436 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.58E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.603E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.57  (KowWin est)
  Log Kaw used:  -3.728  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.298
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6973
   Biowin2 (Non-Linear Model)     :   0.6554
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2494  (months      )
   Biowin4 (Primary Survey Model) :   3.4338  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0933
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5396
 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):  8.8E-005 Pa (6.6E-007 mm Hg)
  Log Koa (Koawin est  ): 9.298
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0341 
       Octanol/air (Koa) model:  0.000488 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.552 
       Mackay model           :  0.732 
       Octanol/air (Koa) model:  0.0375 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.8352 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.857 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.642 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  96.85
      Log Koc:  1.986 

 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 = 3.590 (BCF = 3887)
       log Kow used: 5.57 (estimated)

 Volatilization from Water:
    Henry LC:  4.58E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      213.8  hours   (8.91 days)
    Half-Life from Model Lake :       2472  hours   (103 days)

 Removal In Wastewater Treatment:
    Total removal:              89.10  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.34  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0256          1.71         1000       
   Water     4.91            1.44e+003    1000       
   Soil      47.1            2.88e+003    1000       
   Sediment  47.9            1.3e+004     0          
     Persistence Time: 3.06e+003 hr




                    

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