ChemSpider 2D Image | 2-[(1-cyclopropyl-1H-tetrazol-5-yl)thio]propanoic acid | C7H10N4O2S

2-[(1-cyclopropyl-1H-tetrazol-5-yl)thio]propanoic acid

  • Molecular FormulaC7H10N4O2S
  • Average mass214.245 Da
  • Monoisotopic mass214.052444 Da
  • ChemSpider ID16808263

More details:

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

2-[(1-cyclopropyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]propanoic acid
2-[(1-Cyclopropyl-1H-tetrazol-5-yl)sulfanyl]propanoic acid [ACD/IUPAC Name]
2-[(1-Cyclopropyl-1H-tetrazol-5-yl)sulfanyl]propansäure [German] [ACD/IUPAC Name]
2-[(1-cyclopropyl-1H-tetrazol-5-yl)thio]propanoic acid
953895-49-3 [RN]
Acide 2-[(1-cyclopropyl-1H-tétrazol-5-yl)sulfanyl]propanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 2-[(1-cyclopropyl-1H-tetrazol-5-yl)thio]- [ACD/Index Name]
MFCD09735931 [MDL number]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 439.9±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.5±3.0 kJ/mol
Flash Point: 219.9±29.3 °C
Index of Refraction: 1.805
Molar Refractivity: 52.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.60
ACD/LogD (pH 5.5): -2.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 106 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 78.9±7.0 dyne/cm
Molar Volume: 121.4±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) =  0.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.79E-006  (Modified Grain method)
    Subcooled liquid VP: 6.77E-005 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):  2.953e+004
       log Kow used: 0.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.295e+005 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 :   2.92E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.618E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.58  (KowWin est)
  Log Kaw used:  -9.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.503
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7182
   Biowin2 (Non-Linear Model)     :   0.6478
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0903  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9242  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2576
   Biowin6 (MITI Non-Linear Model):   0.0944
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5769
 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):  0.00903 Pa (6.77E-005 mm Hg)
  Log Koa (Koawin est  ): 10.503
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000332 
       Octanol/air (Koa) model:  0.00782 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0119 
       Mackay model           :  0.0259 
       Octanol/air (Koa) model:  0.385 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.7962 E-12 cm3/molecule-sec
      Half-Life =     0.836 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.030 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0189 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  266.1
      Log Koc:  2.425 

 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: 0.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.935E+008  hours   (1.223E+007 days)
    Half-Life from Model Lake : 3.202E+009  hours   (1.334E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       6.83e-005       20.1         1000       
   Water     37.1            360          1000       
   Soil      62.8            720          1000       
   Sediment  0.0703          3.24e+003    0          
     Persistence Time: 592 hr

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