ChemSpider 2D Image | {[4-Cyclohexyl-5-(2-furyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid | C14H17N3O3S

{[4-Cyclohexyl-5-(2-furyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

  • Molecular FormulaC14H17N3O3S
  • Average mass307.368 Da
  • Monoisotopic mass307.099060 Da
  • ChemSpider ID670927

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

{[4-Cyclohexyl-5-(2-furyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid [ACD/IUPAC Name]
{[4-Cyclohexyl-5-(2-furyl)-4H-1,2,4-triazol-3-yl]sulfanyl}essigsäure [German] [ACD/IUPAC Name]
2-{[4-cyclohexyl-5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
337487-27-1 [RN]
Acetic acid, 2-[[4-cyclohexyl-5-(2-furanyl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
Acide {[4-cyclohexyl-5-(2-furyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acétique [French] [ACD/IUPAC Name]
(4-Cyclohexyl-5-furan-2-yl-4 H -[1,2,4]triazol-3-ylsulfanyl)-acetic acid
(4-CYCLOHEXYL-5-FURAN-2-YL-4 H-[1,2,4]TRIAZOL-3-YLSULFANYL)-ACETIC ACID
(4-Cyclohexyl-5-furan-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)acetic acid
(4-Cyclohexyl-5-furan-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01290469 [DBID]
MFCD02046307 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 544.5±56.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.6±3.0 kJ/mol
Flash Point: 283.1±31.8 °C
Index of Refraction: 1.699
Molar Refractivity: 80.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.50
ACD/LogD (pH 7.4): -1.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 106 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 61.9±7.0 dyne/cm
Molar Volume: 208.3±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):  468.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-009  (Modified Grain method)
    Subcooled liquid VP: 1.73E-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):  23.93
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1238.3 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 :   9.84E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.411E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -10.395  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.985
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6739
   Biowin2 (Non-Linear Model)     :   0.3290
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8845  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7898  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1640
   Biowin6 (MITI Non-Linear Model):   0.0332
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2019
 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):  2.31E-005 Pa (1.73E-007 mm Hg)
  Log Koa (Koawin est  ): 13.985
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.13 
       Octanol/air (Koa) model:  23.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.824 
       Mackay model           :  0.912 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.4424 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.485 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.868 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.111E+004
      Log Koc:  4.324 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  9.84E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.043E+009  hours   (4.346E+007 days)
    Half-Life from Model Lake : 1.138E+010  hours   (4.742E+008 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       0.000132        2.97         1000       
   Water     16.1            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.857           3.24e+003    0          
     Persistence Time: 786 hr

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