ChemSpider 2D Image | Kopexil | C4H6N4O

Kopexil

  • Molecular FormulaC4H6N4O
  • Average mass126.117 Da
  • Monoisotopic mass126.054161 Da
  • ChemSpider ID10445922

More details:






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

1756681479
2,4-Diamino pyrimidine-3-oxide
2,4-Pyrimidindiamin-3-oxid [German] [ACD/IUPAC Name]
2,4-Pyrimidinediamine 3-oxide [ACD/IUPAC Name]
2,4-pyrimidinediamine, 3-oxide [ACD/Index Name]
3-Oxyde de -2,4-pyrimidinediamine [French] [ACD/IUPAC Name]
74638-76-9 [RN]
Aminexil [Trade name]
diaminopyrimidine oxide
Kopexil [Wiki]
More...

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

Density: 1.7±0.1 g/cm3
Boiling Point: 475.5±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.9±3.0 kJ/mol
Flash Point: 241.4±26.5 °C
Index of Refraction: 1.742
Molar Refractivity: 30.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.17
ACD/LogD (pH 5.5): -0.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.25
ACD/LogD (pH 7.4): -0.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.06
Polar Surface Area: 90 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 87.4±7.0 dyne/cm
Molar Volume: 74.5±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) =  -1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.96E-005  (Modified Grain method)
    Subcooled liquid VP: 0.0003 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: -1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88141 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-meta)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.624E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2195
   Biowin2 (Non-Linear Model)     :   0.0685
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6483  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4476  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0350
   Biowin6 (MITI Non-Linear Model):   0.0337
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0896
 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):  0.04 Pa (0.0003 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.5E-005 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0027 
       Mackay model           :  0.00596 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.1400 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00433 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.27
      Log Koc:  1.123 

 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: -1.52 (estimated)

 Volatilization from Water:
    Henry LC:  6.62E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 9.966E+007  hours   (4.152E+006 days)
    Half-Life from Model Lake : 1.087E+009  hours   (4.53E+007 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       9.31e-005       1.28         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 972 hr




                    

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