ChemSpider 2D Image | MFCD01166544 | C18H23N3O2S

MFCD01166544

  • Molecular FormulaC18H23N3O2S
  • Average mass345.459 Da
  • Monoisotopic mass345.151093 Da
  • ChemSpider ID634714

More details:

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

({5-[4-(2-Methyl-2-propanyl)phenyl]-4-(2-methyl-2-propen-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid [ACD/IUPAC Name]
({5-[4-(2-Methyl-2-propanyl)phenyl]-4-(2-methyl-2-propen-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)essigsäure [German] [ACD/IUPAC Name]
Acetic acid, 2-[[5-[4-(1,1-dimethylethyl)phenyl]-4-(2-methyl-2-propen-1-yl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
Acide ({5-[4-(2-méthyl-2-propanyl)phényl]-4-(2-méthyl-2-propén-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)acétique [French] [ACD/IUPAC Name]
MFCD01166544
(5-(4-TERT-BUTYL-PH)-4-(2-ME-ALLYL)-4H-(1,2,4)TRIAZOL-3-YLSULFANYL)-ACETIC ACID
{[5-(4-tert-butylphenyl)-4-(2-methyl-2-propen-1-yl)-4H-1,2,4-triazol-3-yl]thio}acetic acid
{[5-(4-tert-butylphenyl)-4-(2-methyl-2-propenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
2-((5-(4-(tert-butyl)phenyl)-4-(2-methylallyl)-4H-1,2,4-triazol-3-yl)thio)acetic acid
2-[[5-(4-tert-butylphenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
More...

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

BIM-0030306.P001 [DBID]
CBMicro_030317 [DBID]
CDS1_004653 [DBID]
DivK1c_005693 [DBID]
MLS000108695 [DBID]
SMR000104648 [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: 530.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.8±3.0 kJ/mol
    Flash Point: 274.8±32.9 °C
    Index of Refraction: 1.589
    Molar Refractivity: 99.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.57
    ACD/LogD (pH 5.5): 1.92
    ACD/BCF (pH 5.5): 4.49
    ACD/KOC (pH 5.5): 21.09
    ACD/LogD (pH 7.4): 0.68
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.22
    Polar Surface Area: 93 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 41.8±7.0 dyne/cm
    Molar Volume: 295.6±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) =  5.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.33E-010  (Modified Grain method)
    Subcooled liquid VP: 4.69E-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):  0.5394
       log Kow used: 5.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.492E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.25  (KowWin est)
  Log Kaw used:  -9.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.179
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4718
   Biowin2 (Non-Linear Model)     :   0.0485
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5882  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5814  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0789
   Biowin6 (MITI Non-Linear Model):   0.0117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1064
 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):  6.25E-006 Pa (4.69E-008 mm Hg)
  Log Koa (Koawin est  ): 15.179
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.48 
       Octanol/air (Koa) model:  371 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.945 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.1194 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.033 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.563E+004
      Log Koc:  4.817 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.779E+008  hours   (1.574E+007 days)
    Half-Life from Model Lake : 4.122E+009  hours   (1.718E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              84.19  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.47  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       0.000428        3.45         1000       
   Water     6.84            900          1000       
   Soil      66.6            1.8e+003     1000       
   Sediment  26.6            8.1e+003     0          
     Persistence Time: 2.46e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement