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Search term: MF = 'C_{16}H_{18}N_{6}O_{2}'
ChemSpider 2D Image | N,N-Dimethyl-N'-(1,3,7-trimethyl-2,4-dioxo-1,2,3,4-tetrahydrobenzo[g]pteridin-8-yl)imidoformamide | C16H18N6O2

N,N-Dimethyl-N'-(1,3,7-trimethyl-2,4-dioxo-1,2,3,4-tetrahydrobenzo[g]pteridin-8-yl)imidoformamide

  • Molecular FormulaC16H18N6O2
  • Average mass326.353 Da
  • Monoisotopic mass326.149109 Da
  • ChemSpider ID2938278

  • Double-bond stereo - Double-bond stereo

More details:

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

Methanimidamide, N,N-dimethyl-N'-(1,2,3,4-tetrahydro-1,3,7-trimethyl-2,4-dioxobenzo[g]pteridin-8-yl)- [ACD/Index Name]
N,N-Dimethyl-N'-(1,3,7-trimethyl-2,4-dioxo-1,2,3,4-tetrahydrobenzo[g]pteridin-8-yl)imidoformamid [German] [ACD/IUPAC Name]
N,N-Dimethyl-N'-(1,3,7-trimethyl-2,4-dioxo-1,2,3,4-tetrahydrobenzo[g]pteridin-8-yl)imidoformamide [ACD/IUPAC Name]
N,N-Diméthyl-N'-(1,3,7-triméthyl-2,4-dioxo-1,2,3,4-tétrahydrobenzo[g]ptéridin-8-yl)imidoformamide [French] [ACD/IUPAC Name]
(E)-N,N-dimethyl-N'-(1,3,7-trimethyl-2,4-dioxo-1,2,3,4-tetrahydrobenzo[g]pteridin-8-yl)formimidamide
300805-17-8 [RN]
C248-0075
N,N-DIMETHYL-N'-(1,3,7-TRIMETHYL-2,4-DIOXOBENZO[G]PTERIDIN-8-YL)METHANIMIDAMIDE

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

NCGC00105922-01 [DBID]
ZINC04028554 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 527.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.2±3.0 kJ/mol
    Flash Point: 273.0±32.9 °C
    Index of Refraction: 1.673
    Molar Refractivity: 90.4±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.44
    ACD/LogD (pH 5.5): 1.62
    ACD/BCF (pH 5.5): 7.89
    ACD/KOC (pH 5.5): 114.90
    ACD/LogD (pH 7.4): 2.05
    ACD/BCF (pH 7.4): 20.97
    ACD/KOC (pH 7.4): 305.43
    Polar Surface Area: 82 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 50.4±7.0 dyne/cm
    Molar Volume: 241.3±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-011  (Modified Grain method)
    Subcooled liquid VP: 2.85E-009 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):  260.6
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8471.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.884E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -15.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6468
   Biowin2 (Non-Linear Model)     :   0.2595
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4031  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3083  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2499
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2107
 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):  3.8E-007 Pa (2.85E-009 mm Hg)
  Log Koa (Koawin est  ): 16.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.89 
       Octanol/air (Koa) model:  2.29E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.1865 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.392 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  829.1
      Log Koc:  2.919 

 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 = 0.669 (BCF = 4.661)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.694E+013  hours   (2.789E+012 days)
    Half-Life from Model Lake : 7.303E+014  hours   (3.043E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       7.84e-008       2.78         1000       
   Water     27.3            900          1000       
   Soil      72.6            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.31e+003 hr

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