ChemSpider 2D Image | 6-(Methoxyamino)-5-methyl-2(1H)-pyrimidinone | C6H9N3O2

6-(Methoxyamino)-5-methyl-2(1H)-pyrimidinone

  • Molecular FormulaC6H9N3O2
  • Average mass155.155 Da
  • Monoisotopic mass155.069473 Da
  • ChemSpider ID113773

More details:






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

2(1H)-Pyrimidinone, 6-(methoxyamino)-5-methyl- [ACD/Index Name]
6-(Methoxyamino)-5-methyl-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]
6-(Methoxyamino)-5-methyl-2(1H)-pyrimidinone [ACD/IUPAC Name]
6-(Méthoxyamino)-5-méthyl-2(1H)-pyrimidinone [French] [ACD/IUPAC Name]
2,4(1H,3H)-Pyrimidinedione, 5-methyl-, 4-(O-methyloxime)
6-(METHOXYAMINO)-5-METHYLPYRIMIDIN-2(1H)-ONE
66735-56-6 [RN]
68141-18-4 [RN]
MOMC
N(4)-Methoxy-5-methylcytosine

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.577
Molar Refractivity: 38.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.82
ACD/LogD (pH 5.5): -0.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.49
ACD/LogD (pH 7.4): -0.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.05
Polar Surface Area: 63 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 43.9±7.0 dyne/cm
Molar Volume: 116.7±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) =  -0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000122  (Modified Grain method)
    Subcooled liquid VP: 0.000872 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):  5537
       log Kow used: -0.23 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.20E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.498E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.23  (KowWin est)
  Log Kaw used:  -5.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.653
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6737
   Biowin2 (Non-Linear Model)     :   0.6911
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8563  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6239  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2638
   Biowin6 (MITI Non-Linear Model):   0.1146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7164
 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):  0.116 Pa (0.000872 mm Hg)
  Log Koa (Koawin est  ): 5.653
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.58E-005 
       Octanol/air (Koa) model:  1.1E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000931 
       Mackay model           :  0.00206 
       Octanol/air (Koa) model:  8.83E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.7005 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.214 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0015 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  711.9
      Log Koc:  2.852 

 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: -0.23 (estimated)

 Volatilization from Water:
    Henry LC:  3.2E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.279E+004  hours   (949.7 days)
    Half-Life from Model Lake : 2.487E+005  hours   (1.036E+004 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       0.13            1.1          1000       
   Water     46.1            360          1000       
   Soil      53.7            720          1000       
   Sediment  0.0847          3.24e+003    0          
     Persistence Time: 371 hr




                    

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