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ChemSpider 2D Image | 4-Chloro-6-hydrazino-N-methyl-5-pyrimidinamine | C5H8ClN5

4-Chloro-6-hydrazino-N-methyl-5-pyrimidinamine

  • Molecular FormulaC5H8ClN5
  • Average mass173.604 Da
  • Monoisotopic mass173.046829 Da
  • ChemSpider ID219181

More details:






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

4-Chlor-6-hydrazino-N-methyl-5-pyrimidinamin [German] [ACD/IUPAC Name]
4-Chloro-6-hydrazino-N-methyl-5-pyrimidinamine [ACD/IUPAC Name]
4-Chloro-6-hydrazino-N-méthyl-5-pyrimidinamine [French] [ACD/IUPAC Name]
5-Pyrimidinamine, 4-chloro-6-hydrazinyl-N-methyl- [ACD/Index Name]
4-chloro-6-hydrazinyl-n-methylpyrimidin-5-amine
6959-81-5 [RN]
MFCD19202024
PROPAN-2-YL MORPHOLINE-4-CARBOXYLATE

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

NSC69493 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 352.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.7±3.0 kJ/mol
Flash Point: 166.8±27.9 °C
Index of Refraction: 1.730
Molar Refractivity: 45.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 6.57
ACD/KOC (pH 5.5): 133.46
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 6.65
ACD/KOC (pH 7.4): 135.13
Polar Surface Area: 76 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 77.9±3.0 dyne/cm
Molar Volume: 113.9±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) =  -0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000415  (Modified Grain method)
    Subcooled liquid VP: 0.00247 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):  4.091e+005
       log Kow used: -0.98 (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 :   1.56E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.317E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.98  (KowWin est)
  Log Kaw used:  -11.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.215
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2487
   Biowin2 (Non-Linear Model)     :   0.0330
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4740  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3235  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3202
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0190
 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):  0.329 Pa (0.00247 mm Hg)
  Log Koa (Koawin est  ): 10.215
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.11E-006 
       Octanol/air (Koa) model:  0.00403 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000329 
       Mackay model           :  0.000728 
       Octanol/air (Koa) model:  0.244 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.6718 E-12 cm3/molecule-sec
      Half-Life =     2.913 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    34.957 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000529 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.22
      Log Koc:  1.571 

 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: -0.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.945E+009  hours   (2.06E+008 days)
    Half-Life from Model Lake : 5.395E+010  hours   (2.248E+009 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       2.19e-006       69.9         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr




                    

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