ChemSpider 2D Image | 1-allyl-1H-tetrazole-5-thiol | C4H6N4S

1-allyl-1H-tetrazole-5-thiol

  • Molecular FormulaC4H6N4S
  • Average mass142.182 Da
  • Monoisotopic mass142.031311 Da
  • ChemSpider ID2300601

More details:

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

1,2-Dihydro-1-(2-propen-1-yl)-5H-tetrazole-5-thione
1-Allyl-1,2-dihydro-5H-tetrazol-5-thion [German] [ACD/IUPAC Name]
1-Allyl-1,2-dihydro-5H-tetrazole-5-thione [ACD/IUPAC Name]
1-Allyl-1,2-dihydro-5H-tétrazole-5-thione [French] [ACD/IUPAC Name]
1-allyl-1H-tetrazole-5-thiol
5H-Tetrazole-5-thione, 1,2-dihydro-1-(2-propen-1-yl)- [ACD/Index Name]
7624-33-1 [RN]
1-(prop-2-en-1-yl)-1H-1,2,3,4-tetrazole-5-thiol
1-(prop-2-en-1-yl)-4,5-dihydro-1H-1,2,3,4-tetrazole-5-thione
1-Allyl-1H-tetraazole-5-thiol
More...

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

ZINC02541219 [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: 159.1±33.0 °C at 760 mmHg
Vapour Pressure: 2.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.6±3.0 kJ/mol
Flash Point: 50.0±25.4 °C
Index of Refraction: 1.693
Molar Refractivity: 38.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.27
ACD/LogD (pH 5.5): 0.31
ACD/BCF (pH 5.5): 1.01
ACD/KOC (pH 5.5): 34.99
ACD/LogD (pH 7.4): 0.31
ACD/BCF (pH 7.4): 1.01
ACD/KOC (pH 7.4): 34.99
Polar Surface Area: 72 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 50.2±7.0 dyne/cm
Molar Volume: 100.9±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000172 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):  1666
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4150 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.88E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.909E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -4.492  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.472
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6799
   Biowin2 (Non-Linear Model)     :   0.7290
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8850  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6426  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0158
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6415
 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):  0.0229 Pa (0.000172 mm Hg)
  Log Koa (Koawin est  ): 6.472
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000131 
       Octanol/air (Koa) model:  7.28E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0047 
       Mackay model           :  0.0104 
       Octanol/air (Koa) model:  5.82E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.9862 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.310 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): 0.00753 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.791
      Log Koc:  0.680 

 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 = 0.826 (BCF = 6.693)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  7.88E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      887.2  hours   (36.97 days)
    Half-Life from Model Lake :       9778  hours   (407.4 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.27            2.35         1000       
   Water     32.1            360          1000       
   Soil      67.5            720          1000       
   Sediment  0.111           3.24e+003    0          
     Persistence Time: 414 hr

Click to predict properties on the Chemicalize site


Advertisement