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Search term: NERMGOLFRVSVAQ (Found by InChIKey (skeleton match))

ChemSpider 2D Image | MFCD04009142 | C17H24N4O2S

MFCD04009142

  • Molecular FormulaC17H24N4O2S
  • Average mass348.463 Da
  • Monoisotopic mass348.161987 Da
  • ChemSpider ID576032

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

({4-Amino-5-[4-(2-méthyl-2-propanyl)phényl]-4H-1,2,4-triazol-3-yl}sulfanyl)acétate d'isopropyle [French] [ACD/IUPAC Name]
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]thio]acetic acid propan-2-yl ester
676645-34-4 [RN]
Acetic acid, 2-[[4-amino-5-[4-(1,1-dimethylethyl)phenyl]-4H-1,2,4-triazol-3-yl]thio]-, 1-methylethyl ester [ACD/Index Name]
ISOPROPYL ((4-AMINO-5-(4-TERT-BUTYLPHENYL)-4H-1,2,4-TRIAZOL-3-YL)THIO)ACETATE
Isopropyl ({4-amino-5-[4-(2-methyl-2-propanyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetate [ACD/IUPAC Name]
Isopropyl {[4-amino-5-(4-tert-butylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate
Isopropyl-({4-amino-5-[4-(2-methyl-2-propanyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetat [German] [ACD/IUPAC Name]
MFCD04009142
cid_662232
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000041372 [DBID]
SMR000042938 [DBID]
ZINC00524160 [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: 507.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.8±3.0 kJ/mol
    Flash Point: 260.9±32.9 °C
    Index of Refraction: 1.598
    Molar Refractivity: 97.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.02
    ACD/LogD (pH 5.5): 3.64
    ACD/BCF (pH 5.5): 341.43
    ACD/KOC (pH 5.5): 2264.29
    ACD/LogD (pH 7.4): 3.64
    ACD/BCF (pH 7.4): 341.46
    ACD/KOC (pH 7.4): 2264.51
    Polar Surface Area: 108 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 43.6±7.0 dyne/cm
    Molar Volume: 285.5±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) =  3.59
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  474.15  (Adapted Stein & Brown method)
        Melting Pt (deg C):  200.52  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.73E-009  (Modified Grain method)
        Subcooled liquid VP: 1.23E-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):  5.476
           log Kow used: 3.59 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  110.93 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.03E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.449E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.59  (KowWin est)
      Log Kaw used:  -11.687  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.277
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5719
       Biowin2 (Non-Linear Model)     :   0.6027
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3572  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4205  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1205
       Biowin6 (MITI Non-Linear Model):   0.0223
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2457
     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):  1.64E-005 Pa (1.23E-007 mm Hg)
      Log Koa (Koawin est  ): 15.277
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.183 
           Octanol/air (Koa) model:  465 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.869 
           Mackay model           :  0.936 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  10.3625 E-12 cm3/molecule-sec
          Half-Life =     1.032 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    12.386 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.902 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.817E+005
          Log Koc:  5.259 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.193E+000  L/mol-sec
      Kb Half-Life at pH 8:       6.725  days   
      Kb Half-Life at pH 7:      67.248  days   
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.062 (BCF = 115.2)
           log Kow used: 3.59 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.03E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.173E+010  hours   (9.054E+008 days)
        Half-Life from Model Lake :  2.37E+011  hours   (9.877E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              15.25  percent
        Total biodegradation:        0.20  percent
        Total sludge adsorption:    15.04  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       3.92e-006       24.8         1000       
       Water     11.5            900          1000       
       Soil      87.5            1.8e+003     1000       
       Sediment  1.03            8.1e+003     0          
         Persistence Time: 1.85e+003 hr
    
    
    
    
                        

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