ChemSpider 2D Image | 2-[(3-Methyl-1H-pyrazol-1-yl)acetyl]-N-(tetrahydro-2-furanylmethyl)hydrazinecarbothioamide | C12H19N5O2S

2-[(3-Methyl-1H-pyrazol-1-yl)acetyl]-N-(tetrahydro-2-furanylmethyl)hydrazinecarbothioamide

  • Molecular FormulaC12H19N5O2S
  • Average mass297.377 Da
  • Monoisotopic mass297.125946 Da
  • ChemSpider ID3953556

More details:

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

1H-Pyrazole-1-acetic acid, 3-methyl-, 2-[[[(tetrahydro-2-furanyl)methyl]amino]thioxomethyl]hydrazide [ACD/Index Name]
2-[(3-Methyl-1H-pyrazol-1-yl)acetyl]-N-(tetrahydro-2-furanylmethyl)hydrazincarbothioamid [German] [ACD/IUPAC Name]
2-[(3-Methyl-1H-pyrazol-1-yl)acetyl]-N-(tetrahydro-2-furanylmethyl)hydrazinecarbothioamide [ACD/IUPAC Name]
2-[2-(3-Méthyl-1H-pyrazol-1-yl)acétyl]-N-(tétrahydro-2-furanylméthyl)hydrazinecarbothioamide [French] [ACD/IUPAC Name]
2-(3-METHYL-1H-PYRAZOL-1-YL)-N-({[(OXOLAN-2-YL)METHYL]CARBAMOTHIOYL}AMINO)ACETAMIDE
2-(3-METHYLPYRAZOL-1-YL)-N-{[(OXOLAN-2-YLMETHYL)CARBAMOTHIOYL]AMINO}ACETAMIDE
2-(3-methylpyrazolyl)-N-({[(oxolan-2-ylmethyl)amino]thioxomethyl}amino)acetamide
2-[(3-methyl-1H-pyrazol-1-yl)acetyl]-N-(tetrahydrofuran-2-ylmethyl)hydrazinecarbothioamide

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.668
Molar Refractivity: 78.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: -0.31
ACD/LogD (pH 5.5): -0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.20
ACD/LogD (pH 7.4): -0.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.68
Polar Surface Area: 112 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 53.2±7.0 dyne/cm
Molar Volume: 210.1±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) =  0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.15E-010  (Modified Grain method)
    Subcooled liquid VP: 6.64E-008 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):  422.4
       log Kow used: 0.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0496e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.42E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.550E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.20  (KowWin est)
  Log Kaw used:  -15.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.663
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5234
   Biowin2 (Non-Linear Model)     :   0.2018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4043  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5459  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1891
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8203
 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):  8.85E-006 Pa (6.64E-008 mm Hg)
  Log Koa (Koawin est  ): 15.663
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.339 
       Octanol/air (Koa) model:  1.13E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.924 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 256.4231 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.501 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  30.17
      Log Koc:  1.480 

 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: 0.20 (estimated)

 Volatilization from Water:
    Henry LC:  8.42E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.199E+014  hours   (4.996E+012 days)
    Half-Life from Model Lake : 1.308E+015  hours   (5.45E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.22e-009       1            1000       
   Water     45.4            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 987 hr

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