ChemSpider 2D Image | N,N-Dimethyl-N'-(6-methyl-5-nitro-4-oxo-1,4-dihydro-2-pyrimidinyl)imidoformamide | C8H11N5O3

N,N-Dimethyl-N'-(6-methyl-5-nitro-4-oxo-1,4-dihydro-2-pyrimidinyl)imidoformamide

  • Molecular FormulaC8H11N5O3
  • Average mass225.205 Da
  • Monoisotopic mass225.086182 Da
  • ChemSpider ID9271410

  • Double-bond stereo - Double-bond stereo

More details:

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

Methanimidamide, N'-(1,4-dihydro-6-methyl-5-nitro-4-oxo-2-pyrimidinyl)-N,N-dimethyl- [ACD/Index Name]
N,N-Dimethyl-N'-(6-methyl-5-nitro-4-oxo-1,4-dihydro-2-pyrimidinyl)imidoformamid [German] [ACD/IUPAC Name]
N,N-Dimethyl-N'-(6-methyl-5-nitro-4-oxo-1,4-dihydro-2-pyrimidinyl)imidoformamide [ACD/IUPAC Name]
N,N-Diméthyl-N'-(6-méthyl-5-nitro-4-oxo-1,4-dihydro-2-pyrimidinyl)imidoformamide [French] [ACD/IUPAC Name]
151587-54-1 [RN]
2-[(Dimethylamino)methylene]amino-6-methyl-5-nitro-4-pyrimidinol
MET004
Methanimidamide,N'-(1,6-dihydro-4-methyl-5-nitro-6-oxo-2-pyrimidinyl)-N,N-dimethyl-
N'-(1,4-Dihydro-6-methyl-5-nitro-4-oxo-2-pyrimidinyl)-N,N-dimethyl-methanimidamide
N,N-DIMETHYL-N'-(4-METHYL-5-NITRO-6-OXO-3H-PYRIMIDIN-2-YL)METHANIMIDAMIDE

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

Density: 1.4±0.1 g/cm3
Boiling Point: 327.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.0±3.0 kJ/mol
Flash Point: 151.9±28.7 °C
Index of Refraction: 1.627
Molar Refractivity: 55.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.55
ACD/LogD (pH 5.5): -0.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.49
ACD/LogD (pH 7.4): -1.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.55
Polar Surface Area: 103 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 55.2±7.0 dyne/cm
Molar Volume: 157.9±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) =  -0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.47E-009  (Modified Grain method)
    Subcooled liquid VP: 3.16E-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):  3.137e+004
       log Kow used: -0.44 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.81E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.167E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.44  (KowWin est)
  Log Kaw used:  -14.808  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.368
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6403
   Biowin2 (Non-Linear Model)     :   0.4528
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7015  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5228  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0073
   Biowin6 (MITI Non-Linear Model):   0.0177
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4315
 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):  4.21E-005 Pa (3.16E-007 mm Hg)
  Log Koa (Koawin est  ): 14.368
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0712 
       Octanol/air (Koa) model:  57.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.72 
       Mackay model           :  0.851 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.4576 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.831 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.113750 E-17 cm3/molecule-sec
      Half-Life =    10.075 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.785 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2055
      Log Koc:  3.313 

 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: -0.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.81E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.306E+013  hours   (9.609E+011 days)
    Half-Life from Model Lake : 2.516E+014  hours   (1.048E+013 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       2.45e-009       1.65         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr

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