ChemSpider 2D Image | XF7700000 | C7H6N4S

XF7700000

  • Molecular FormulaC7H6N4S
  • Average mass178.214 Da
  • Monoisotopic mass178.031311 Da
  • ChemSpider ID601842

More details:

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

1H-Tetrazole-5-thiol, 1-phenyl- [ACD/Index Name]
1-Phenyl-1,2-dihydro-5H-tetrazol-5-thion [German] [ACD/IUPAC Name]
1-Phenyl-1,2-dihydro-5H-tetrazole-5-thione [ACD/IUPAC Name]
1-Phényl-1,2-dihydro-5H-tétrazole-5-thione [French] [ACD/IUPAC Name]
1-phenyl-1H-1,2,3,4-tetraazole-5-thiol
1-PHENYL-2-TETRAZOLINE-5-THIONE
1-Phenyl-5-mercaptotetrazole
1-Phenyltetrazoline-5-thione
201-710-5 [EINECS]
5H-tetrazole-5-thione, 1,2-dihydro-1-phenyl-
More...

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

1PI3BD9U68 [DBID]
169897_ALDRICH [DBID]
78820_FLUKA [DBID]
AIDS009169 [DBID]
AIDS-009169 [DBID]
C15415 [DBID]
CCRIS 4693 [DBID]
NSC 24018 [DBID]
NSC24018 [DBID]
NSC300236 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      11/1/1944 12:00:00 AM Alfa Aesar A12656
      11-44 Alfa Aesar A12656
      16-Jul Alfa Aesar A12656
      4.1 Alfa Aesar A12656
      7/16/2013 12:00:00 AM Alfa Aesar A12656
      7-16 Alfa Aesar A12656
      DANGER: FLAMMABLE, explosion hazard if heated, harmful. Alfa Aesar A12656
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A12656
      H228-EUH044 Alfa Aesar A12656
      Nov-44 Alfa Aesar A12656
      P210-P280-P240-P241-P370+P378a Alfa Aesar A12656
      Warning Alfa Aesar A12656

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

Density: 1.5±0.1 g/cm3
Boiling Point: 340.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.4±3.0 kJ/mol
Flash Point: 159.5±23.2 °C
Index of Refraction: 1.761
Molar Refractivity: 50.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): -1.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 82 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 58.8±7.0 dyne/cm
Molar Volume: 121.8±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.26E-007  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  91.01
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  154.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.098E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -4.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.509
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7908
   Biowin2 (Non-Linear Model)     :   0.9070
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8274  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5955  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1499
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5771
 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):  0.00144 Pa (1.08E-005 mm Hg)
  Log Koa (Koawin est  ): 7.509
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00208 
       Octanol/air (Koa) model:  7.93E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.07 
       Mackay model           :  0.143 
       Octanol/air (Koa) model:  0.000634 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.4165 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.702 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 1.816 (BCF = 65.46)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      555.7  hours   (23.15 days)
    Half-Life from Model Lake :       6174  hours   (257.2 days)

 Removal In Wastewater Treatment:
    Total removal:               8.83  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.61  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.33            3.4          1000       
   Water     24.7            360          1000       
   Soil      74.3            720          1000       
   Sediment  0.692           3.24e+003    0          
     Persistence Time: 467 hr

Click to predict properties on the Chemicalize site


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