ChemSpider 2D Image | 1-Methyl-2,4-dioxo-1,3-diazinane-5-carboximidamide | C6H10N4O2

1-Methyl-2,4-dioxo-1,3-diazinane-5-carboximidamide

  • Molecular FormulaC6H10N4O2
  • Average mass170.169 Da
  • Monoisotopic mass170.080383 Da
  • ChemSpider ID2047314

More details:

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

1-Methyl-2,4-dioxo-1,3-diazinane-5-carboximidamide
1-Methyl-2,4-dioxohexahydro-5-pyrimidincarboximidamid [German] [ACD/IUPAC Name]
1-Methyl-2,4-dioxohexahydro-5-pyrimidinecarboximidamide [ACD/IUPAC Name]
1-Méthyl-2,4-dioxohexahydro-5-pyrimidinecarboximidamide [French] [ACD/IUPAC Name]
1-Methyl-2,4-dioxo-hexahydro-pyrimidine-5-carboxamidine
446276-07-9 [RN]
5-Pyrimidinecarboximidamide, hexahydro-1-methyl-2,4-dioxo- [ACD/Index Name]
[446276-07-9] [RN]
1-methyl-2,4-dioxo-1,3,5,6-tetrahydropyrimidine-5-carboxamidine
1-Methyl-2,4-dioxo-hexa hydro-pyrimidine-5-carboxamidine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.701
    Molar Refractivity: 40.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -3.56
    ACD/LogD (pH 5.5): -4.10
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.23
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 99 Å2
    Polarizability: 15.9±0.5 10-24cm3
    Surface Tension: 74.1±7.0 dyne/cm
    Molar Volume: 103.3±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) =  -3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.32E-009  (Modified Grain method)
    Subcooled liquid VP: 4.9E-007 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: -3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55048 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.39E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.087E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.86  (KowWin est)
  Log Kaw used:  -13.416  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.556
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6665
   Biowin2 (Non-Linear Model)     :   0.6439
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8231  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6022  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2385
   Biowin6 (MITI Non-Linear Model):   0.0944
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6759
 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):  6.53E-005 Pa (4.9E-007 mm Hg)
  Log Koa (Koawin est  ): 9.556
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0459 
       Octanol/air (Koa) model:  0.000883 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.624 
       Mackay model           :  0.786 
       Octanol/air (Koa) model:  0.066 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.6935 E-12 cm3/molecule-sec
      Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.154 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.705 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.34
      Log Koc:  1.452 

 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: -3.86 (estimated)

 Volatilization from Water:
    Henry LC:  9.39E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.134E+011  hours   (3.389E+010 days)
    Half-Life from Model Lake : 8.873E+012  hours   (3.697E+011 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       7.29e-008       6.31         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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