ChemSpider 2D Image | 1,3-Dimethyl-6-(1-methylhydrazino)-2,4(1H,3H)-pyrimidinedione | C7H12N4O2

1,3-Dimethyl-6-(1-methylhydrazino)-2,4(1H,3H)-pyrimidinedione

  • Molecular FormulaC7H12N4O2
  • Average mass184.196 Da
  • Monoisotopic mass184.096024 Da
  • ChemSpider ID283290

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

1,3-Dimethyl-6-(1-methylhydrazino)-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
1,3-Dimethyl-6-(1-methylhydrazino)-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
1,3-Diméthyl-6-(1-méthylhydrazino)-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
1,3-Dimethyl-6-(1-methylhydrazino)pyrimidine-2,4(1H,3H)-dione
2,4(1H,3H)-Pyrimidinedione, 1,3-dimethyl-6-(1-methylhydrazinyl)- [ACD/Index Name]
1,3-dimethyl-6-(1-methylhydrazin-1-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
1,3-DIMETHYL-6-(1-METHYLHYDRAZIN-1-YL)PYRIMIDINE-2,4-DIONE
1,3-Dimethyl-6-(1-methylhydrazino)uracil
2,4(1H,3H)-PYRIMIDINEDIONE,1,3-DIMETHYL-6-(1-METHYLHYDRAZINYL)-
4318-53-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-079/15259212 [DBID]
NSC266162 [DBID]
ZINC00381774 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 287.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.7±3.0 kJ/mol
    Flash Point: 127.8±30.1 °C
    Index of Refraction: 1.612
    Molar Refractivity: 47.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.40
    ACD/LogD (pH 5.5): -1.83
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.58
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 10.02
    Polar Surface Area: 70 Å2
    Polarizability: 18.9±0.5 10-24cm3
    Surface Tension: 61.6±5.0 dyne/cm
    Molar Volume: 137.0±5.0 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) =  -2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-006  (Modified Grain method)
    Subcooled liquid VP: 2.87E-005 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):  2.963e+005
       log Kow used: -2.41 (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
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.088E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.41  (KowWin est)
  Log Kaw used:  -10.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.562
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6599
   Biowin2 (Non-Linear Model)     :   0.5970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7921  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5820  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2014
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5238
 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):  0.00383 Pa (2.87E-005 mm Hg)
  Log Koa (Koawin est  ): 8.562
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000784 
       Octanol/air (Koa) model:  8.95E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0275 
       Mackay model           :  0.059 
       Octanol/air (Koa) model:  0.00711 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.3294 E-12 cm3/molecule-sec
      Half-Life =     0.698 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.373 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0433 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.84
      Log Koc:  1.359 

 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: -2.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.045E+009  hours   (1.269E+008 days)
    Half-Life from Model Lake : 3.321E+010  hours   (1.384E+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       6.36e-006       15.1         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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