ChemSpider 2D Image | 5-Chloro-4-hydrazinopyrimidine | C4H5ClN4

5-Chloro-4-hydrazinopyrimidine

  • Molecular FormulaC4H5ClN4
  • Average mass144.562 Da
  • Monoisotopic mass144.020279 Da
  • ChemSpider ID1013247

More details:

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

122082-97-7 [RN]
4(1H)-Pyrimidinone, 5-chloro-, hydrazone (9CI)
5-Chlor-4-hydrazinopyrimidin [German] [ACD/IUPAC Name]
5-Chloro-4-hydrazinopyrimidine [ACD/IUPAC Name]
5-Chloro-4-hydrazinopyrimidine [French] [ACD/IUPAC Name]
Pyrimidine, 5-chloro-4-hydrazinyl- [ACD/Index Name]
(4E)-5-CHLORO-4-HYDRAZINYLIDENE-1H-PYRIMIDINE
(5-chloropyrimidin-4-yl)hydrazine
4-1H-PYRIMIDINONE,5-CHLORO-,HYDRAZONE
5-chloro-4-hydrazinylpyrimidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AC-907/34115019 [DBID]
ZINC00967357 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 313.8±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.5±3.0 kJ/mol
    Flash Point: 143.6±23.7 °C
    Index of Refraction: 1.684
    Molar Refractivity: 35.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.88
    ACD/LogD (pH 5.5): 0.96
    ACD/BCF (pH 5.5): 3.17
    ACD/KOC (pH 5.5): 78.96
    ACD/LogD (pH 7.4): 0.97
    ACD/BCF (pH 7.4): 3.23
    ACD/KOC (pH 7.4): 80.58
    Polar Surface Area: 64 Å2
    Polarizability: 14.2±0.5 10-24cm3
    Surface Tension: 76.7±3.0 dyne/cm
    Molar Volume: 94.5±3.0 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) =  -0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  248.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00921  (Modified Grain method)
    Subcooled liquid VP: 0.0282 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):  2.68e+005
       log Kow used: -0.61 (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 :   3.19E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.537E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.61  (KowWin est)
  Log Kaw used:  -9.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.275
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4963
   Biowin2 (Non-Linear Model)     :   0.2574
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6731  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4738  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0683
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2430
 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):  3.76 Pa (0.0282 mm Hg)
  Log Koa (Koawin est  ): 9.275
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.98E-007 
       Octanol/air (Koa) model:  0.000462 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.88E-005 
       Mackay model           :  6.38E-005 
       Octanol/air (Koa) model:  0.0357 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2651 E-12 cm3/molecule-sec
      Half-Life =    40.351 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.63E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.51
      Log Koc:  1.191 

 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: -0.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.207E+008  hours   (9.195E+006 days)
    Half-Life from Model Lake : 2.407E+009  hours   (1.003E+008 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       4.46e-005       968          1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr

    Click to predict properties on the Chemicalize site


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