ChemSpider 2D Image | (3-Methyl-1,1-dioxidotetrahydro-3-thiophenyl)hydrazine | C5H12N2O2S

(3-Methyl-1,1-dioxidotetrahydro-3-thiophenyl)hydrazine

  • Molecular FormulaC5H12N2O2S
  • Average mass164.226 Da
  • Monoisotopic mass164.061951 Da
  • ChemSpider ID3925064

More details:

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

(3-Methyl-1,1-dioxidotetrahydro-3-thiophenyl)hydrazin [German] [ACD/IUPAC Name]
(3-Methyl-1,1-dioxidotetrahydro-3-thiophenyl)hydrazine [ACD/IUPAC Name]
(3-Methyl-1,1-dioxidotetrahydrothiophen-3-yl)hydrazine
(3-METHYL-1,1-DIOXO-TETRAHYDRO-1λ6-THIOPHEN-3-YL)-HYDRAZINE
(3-Méthyl-1,1-dioxydotétrahydro-3-thiophényl)hydrazine [French] [ACD/IUPAC Name]
874-96-4 [RN]
Hydrazine, (tetrahydro-3-methyl-1,1-dioxido-3-thienyl)- [ACD/Index Name]
(3-Methyl-1,1-dioxidotertrahydro-3-thienyl)hydrazine
(3-methyl-1,1-dioxidotetrahydro-3-thienyl)hydrazine
(3-Methyl-1,1-dioxo-tetrahydro-1λ*6*-thiophen-3-yl)-hydrazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03320728 [DBID]
MFCD03038140 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 395.9±31.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.6±3.0 kJ/mol
    Flash Point: 193.2±24.8 °C
    Index of Refraction: 1.542
    Molar Refractivity: 39.3±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -1.62
    ACD/LogD (pH 5.5): -1.98
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.28
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.70
    Polar Surface Area: 81 Å2
    Polarizability: 15.6±0.5 10-24cm3
    Surface Tension: 51.7±5.0 dyne/cm
    Molar Volume: 124.8±5.0 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) =  -1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00123  (Modified Grain method)
    Subcooled liquid VP: 0.00493 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):  1e+006
       log Kow used: -1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.658E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.69  (KowWin est)
  Log Kaw used:  -9.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.256
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4854
   Biowin2 (Non-Linear Model)     :   0.2599
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6241  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4574  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0222
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0622
 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):  0.657 Pa (0.00493 mm Hg)
  Log Koa (Koawin est  ): 8.256
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.56E-006 
       Octanol/air (Koa) model:  4.43E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000165 
       Mackay model           :  0.000365 
       Octanol/air (Koa) model:  0.00353 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.5415 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.699 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000265 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  76.59
      Log Koc:  1.884 

 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: -1.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.709E+008  hours   (1.129E+007 days)
    Half-Life from Model Lake : 2.955E+009  hours   (1.231E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.89e-005       3.4          1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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