ChemSpider 2D Image | Gloxazone | C8H16N6OS2

Gloxazone

  • Molecular FormulaC8H16N6OS2
  • Average mass276.382 Da
  • Monoisotopic mass276.082703 Da
  • ChemSpider ID4911507

More details:

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

2,2'-(3-Ethoxy-1,2-butandiyliden)dihydrazincarbothioamid [German] [ACD/IUPAC Name]
2,2'-(3-Ethoxy-1,2-butanediylidene)dihydrazinecarbothioamide [ACD/IUPAC Name]
2,2'-(3-Éthoxy-1,2-butanediylidène)dihydrazinecarbothioamide [French] [ACD/IUPAC Name]
219-715-6 [EINECS]
2507-91-7 [RN]
gloxazona [Spanish] [INN]
gloxazone [French] [INN]
Gloxazone [BAN] [INN] [USAN]
Gloxazone, (R)-
Gloxazone, (S)-
More...

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

AI3-51304 [DBID]
BE98742API [DBID]
BRN 1915287 [DBID]
F5TIH1ML7R [DBID]
KC 1331 [DBID]
NCI60_041802 [DBID]
NCIOpen2_004430 [DBID]
NSC 82116 [DBID]
NSC-82116 [DBID]
U 7726 [DBID]
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 419.7±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.3±3.0 kJ/mol
Flash Point: 207.6±29.3 °C
Index of Refraction: 1.646
Molar Refractivity: 71.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 0.15
ACD/LogD (pH 5.5): 0.49
ACD/BCF (pH 5.5): 1.40
ACD/KOC (pH 5.5): 44.17
ACD/LogD (pH 7.4): 0.47
ACD/BCF (pH 7.4): 1.33
ACD/KOC (pH 7.4): 41.96
Polar Surface Area: 174 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 48.9±7.0 dyne/cm
Molar Volume: 196.0±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-007  (Modified Grain method)
    Subcooled liquid VP: 3.76E-006 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):  862.5
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2528.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.81E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.397E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -11.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.953
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6889
   Biowin2 (Non-Linear Model)     :   0.7383
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4713  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8501  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0935
   Biowin6 (MITI Non-Linear Model):   0.0288
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0218
 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):  0.000501 Pa (3.76E-006 mm Hg)
  Log Koa (Koawin est  ): 12.953
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00598 
       Octanol/air (Koa) model:  2.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.178 
       Mackay model           :  0.324 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 191.2827 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.671 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.251 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.87
      Log Koc:  1.396 

 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 = 0.463 (BCF = 2.903)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  8.81E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.105E+010  hours   (4.603E+008 days)
    Half-Life from Model Lake : 1.205E+011  hours   (5.022E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       1.28e-006       1.34         1000       
   Water     32.7            900          1000       
   Soil      67.2            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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