Found 3269 results

Search term: MF = 'C_{20}H_{28}N_{4}O_{3}S'
ChemSpider 2D Image | 5-[(3,4-Dimethylphenoxy)methyl]-2-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylmethyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione | C20H28N4O3S

5-[(3,4-Dimethylphenoxy)methyl]-2-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylmethyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione

  • Molecular FormulaC20H28N4O3S
  • Average mass404.526 Da
  • Monoisotopic mass404.188202 Da
  • ChemSpider ID917162

More details:

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

3H-1,2,4-Triazole-3-thione, 5-[(3,4-dimethylphenoxy)methyl]-2-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylmethyl)-2,4-dihydro-4-methyl- [ACD/Index Name]
5-[(3,4-Dimethylphenoxy)methyl]-2-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylmethyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
5-[(3,4-Dimethylphenoxy)methyl]-2-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylmethyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
5-[(3,4-Diméthylphénoxy)méthyl]-2-(1,4-dioxa-8-azaspiro[4.5]déc-8-ylméthyl)-4-méthyl-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
298686-78-9 [RN]
3-[(3,4-dimethylphenoxy)methyl]-1-({1,4-dioxa-8-azaspiro[4.5]decan-8-yl}methyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazole-5-thione
3-[(3,4-dimethylphenoxy)methyl]-1-[(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)methyl]-4-methyl-1,2,4-triazoline-5-thione
5-[(3,4-DIMETHYLPHENOXY)METHYL]-2-(1,4-DIOXA-8-AZASPIRO[4.5]DECAN-8-YLMETHYL)-4-METHYL-1,2,4-TRIAZOLE-3-THIONE
MFCD01809878

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

A2143/0089993 [DBID]
BAS 04849122 [DBID]
TimTec1_004266 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 529.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.4±3.0 kJ/mol
    Flash Point: 273.8±32.9 °C
    Index of Refraction: 1.639
    Molar Refractivity: 110.9±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.91
    ACD/LogD (pH 5.5): 2.25
    ACD/BCF (pH 5.5): 15.89
    ACD/KOC (pH 5.5): 118.06
    ACD/LogD (pH 7.4): 3.34
    ACD/BCF (pH 7.4): 195.54
    ACD/KOC (pH 7.4): 1452.90
    Polar Surface Area: 82 Å2
    Polarizability: 44.0±0.5 10-24cm3
    Surface Tension: 47.2±7.0 dyne/cm
    Molar Volume: 308.4±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) =  5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-011  (Modified Grain method)
    Subcooled liquid VP: 3.17E-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):  0.133
       log Kow used: 5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7373 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.09E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.964E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.07  (KowWin est)
  Log Kaw used:  -10.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.752
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0776
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5589  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9487  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1414
   Biowin6 (MITI Non-Linear Model):   0.0130
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2549
 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):  4.23E-007 Pa (3.17E-009 mm Hg)
  Log Koa (Koawin est  ): 15.752
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.1 
       Octanol/air (Koa) model:  1.39E+003 
   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 = 328.5237 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.442 Min
   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    :  576.8
      Log Koc:  2.761 

 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 = 3.208 (BCF = 1613)
       log Kow used: 5.07 (estimated)

 Volatilization from Water:
    Henry LC:  5.09E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.314E+009  hours   (9.64E+007 days)
    Half-Life from Model Lake : 2.524E+010  hours   (1.052E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              79.80  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.11  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       0.000293        0.781        1000       
   Water     2.85            4.32e+003    1000       
   Soil      81              8.64e+003    1000       
   Sediment  16.1            3.89e+004    0          
     Persistence Time: 9.37e+003 hr

    Click to predict properties on the Chemicalize site


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