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ChemSpider 2D Image | Methyl 2-isopropylidenehydrazinecarbodithioate | C5H10N2S2

Methyl 2-isopropylidenehydrazinecarbodithioate

  • Molecular FormulaC5H10N2S2
  • Average mass162.276 Da
  • Monoisotopic mass162.028534 Da
  • ChemSpider ID2612216

More details:






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

27268-57-1 [RN]
2-Isopropylidènehydrazinecarbodithioate de méthyle [French] [ACD/IUPAC Name]
Hydrazinecarbodithioic acid, 2-(1-methylethylidene)-, methyl ester [ACD/Index Name]
METHYL 2-(1-METHYLETHYLIDENE)HYDRAZINE-C ARBODITHIOATE
Methyl 2-isopropylidenehydrazinecarbodithioate [ACD/IUPAC Name]
Methyl-2-isopropylidenhydrazincarbodithioat [German] [ACD/IUPAC Name]
[(2-methyl-1-azaprop-1-enyl)amino]methylthiomethane-1-thione
{[(methylsulfanyl)methanethioyl]amino}(propan-2-ylidene)amine
METHYL 2-(1-METHYLETHYLIDENE)HYDRAZINECARBODITHIOATE
METHYL 2-(1-METHYLETHYLIDENE)HYDRAZINE-CARBODITHIOATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC147422 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 228.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.5±3.0 kJ/mol
Flash Point: 92.2±22.6 °C
Index of Refraction: 1.562
Molar Refractivity: 46.3±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.11
ACD/LogD (pH 5.5): 1.56
ACD/BCF (pH 5.5): 9.09
ACD/KOC (pH 5.5): 168.96
ACD/LogD (pH 7.4): 1.56
ACD/BCF (pH 7.4): 9.08
ACD/KOC (pH 7.4): 168.77
Polar Surface Area: 82 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 33.2±7.0 dyne/cm
Molar Volume: 142.8±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  248.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0278  (Modified Grain method)
    Subcooled liquid VP: 0.0288 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):  991
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.023e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.990E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -2.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.472
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6703
   Biowin2 (Non-Linear Model)     :   0.6692
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8406  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6136  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2306
   Biowin6 (MITI Non-Linear Model):   0.1090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5974
 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):  3.84 Pa (0.0288 mm Hg)
  Log Koa (Koawin est  ): 4.472
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.81E-007 
       Octanol/air (Koa) model:  7.28E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.82E-005 
       Mackay model           :  6.25E-005 
       Octanol/air (Koa) model:  5.82E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.0954 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.942 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.54E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.62
      Log Koc:  1.737 

 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 = 0.949 (BCF = 8.891)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  0.000114 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.842  hours
    Half-Life from Model Lake :      192.4  hours   (8.015 days)

 Removal In Wastewater Treatment:
    Total removal:               7.74  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.20  percent
    Total to Air:                5.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.763           3.88         1000       
   Water     29.5            360          1000       
   Soil      69.6            720          1000       
   Sediment  0.123           3.24e+003    0          
     Persistence Time: 337 hr




                    

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