ChemSpider 2D Image | 2-[(1-Phenyl-1H-tetrazol-5-yl)sulfanyl]ethanol | C9H10N4OS

2-[(1-Phenyl-1H-tetrazol-5-yl)sulfanyl]ethanol

  • Molecular FormulaC9H10N4OS
  • Average mass222.267 Da
  • Monoisotopic mass222.057526 Da
  • ChemSpider ID1362165

More details:

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

2-[(1-Phenyl-1H-tetrazol-5-yl)sulfanyl]ethanol [ACD/IUPAC Name]
2-[(1-Phenyl-1H-tetrazol-5-yl)sulfanyl]ethanol [German] [ACD/IUPAC Name]
2-[(1-Phényl-1H-tétrazol-5-yl)sulfanyl]éthanol [French] [ACD/IUPAC Name]
Ethanol, 2-[(1-phenyl-1H-tetrazol-5-yl)thio]- [ACD/Index Name]
133506-41-9 [RN]
2-(1-phenyl-1,2,3,4-tetraazol-5-ylthio)ethan-1-ol
2-(1-phenyltetrazol-5-yl)sulfanylethanol
2-[(1-PHENYL-1H-1,2,3,4-TETRAZOL-5-YL)SULFANYL]ETHAN-1-OL
2-[(1-phenyl-1H-tetrazol-5-yl)thio]ethanol

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

CBDivE_001601 [DBID]
ZINC02024874 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 438.6±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.3±3.0 kJ/mol
    Flash Point: 219.0±29.3 °C
    Index of Refraction: 1.699
    Molar Refractivity: 60.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.81
    ACD/LogD (pH 5.5): 0.98
    ACD/BCF (pH 5.5): 3.25
    ACD/KOC (pH 5.5): 80.94
    ACD/LogD (pH 7.4): 0.98
    ACD/BCF (pH 7.4): 3.25
    ACD/KOC (pH 7.4): 80.94
    Polar Surface Area: 89 Å2
    Polarizability: 24.1±0.5 10-24cm3
    Surface Tension: 61.8±7.0 dyne/cm
    Molar Volume: 157.2±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) =  0.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-008  (Modified Grain method)
    Subcooled liquid VP: 5.21E-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):  1.68e+004
       log Kow used: 0.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6759e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.091E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.35  (KowWin est)
  Log Kaw used:  -12.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9286
   Biowin2 (Non-Linear Model)     :   0.9410
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8900  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6614  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3520
   Biowin6 (MITI Non-Linear Model):   0.1936
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7619
 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):  6.95E-005 Pa (5.21E-007 mm Hg)
  Log Koa (Koawin est  ): 13.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0432 
       Octanol/air (Koa) model:  4.29 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.609 
       Mackay model           :  0.776 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.1537 E-12 cm3/molecule-sec
      Half-Life =     0.624 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.482 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.692 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1114
      Log Koc:  3.047 

 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: 0.35 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.78E+011  hours   (1.158E+010 days)
    Half-Life from Model Lake : 3.033E+012  hours   (1.264E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.13e-007       15           1000       
   Water     37.8            360          1000       
   Soil      62.1            720          1000       
   Sediment  0.0707          3.24e+003    0          
     Persistence Time: 587 hr

    Click to predict properties on the Chemicalize site


    Advertisement