ChemSpider 2D Image | 5-Methylcytosine | C5H7N3O

5-Methylcytosine

  • Molecular FormulaC5H7N3O
  • Average mass125.129 Da
  • Monoisotopic mass125.058914 Da
  • ChemSpider ID58551

More details:



Featured data source



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

2(1H)-Pyrimidinone, 4-amino-5-methyl- [ACD/Index Name]
2(1H)-pyrimidinone, 6-amino-5-methyl-
4-Amino-5-methyl-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]
4-Amino-5-methyl-2(1H)-pyrimidinone [ACD/IUPAC Name]
4-Amino-5-méthyl-2(1H)-pyrimidinone [French] [ACD/IUPAC Name]
4-Amino-5-methyl-2-pyrimidinol
4-Amino-5-methylpyrimidin-2(1H)-one
554-01-8 [RN]
5-methyl-Cytosine
5-Methylcytosine [Wiki]
More...

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

C02376 [DBID]
NSC 137776 [DBID]
NSC137776 [DBID]
ZINC00394712 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 236.4±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 55.0±6.0 kJ/mol
Flash Point: 96.8±22.6 °C
Index of Refraction: 1.651
Molar Refractivity: 31.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.54
ACD/LogD (pH 5.5): -2.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 68 Å2
Polarizability: 12.6±0.5 10-24cm3
Surface Tension: 55.8±7.0 dyne/cm
Molar Volume: 86.9±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) =  -0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000391  (Modified Grain method)
    Subcooled liquid VP: 0.00227 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):  2.932e+004
       log Kow used: -0.93 (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 :   4.98E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.196E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.93  (KowWin est)
  Log Kaw used:  -5.691  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.761
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8418
   Biowin2 (Non-Linear Model)     :   0.9123
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9471  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7105  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3860
   Biowin6 (MITI Non-Linear Model):   0.1852
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9733
 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):  0.303 Pa (0.00227 mm Hg)
  Log Koa (Koawin est  ): 4.761
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.91E-006 
       Octanol/air (Koa) model:  1.42E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000358 
       Mackay model           :  0.000792 
       Octanol/air (Koa) model:  1.13E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.6760 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.016 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000575 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  405
      Log Koc:  2.607 

 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: -0.93 (estimated)

 Volatilization from Water:
    Henry LC:  4.98E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.315E+004  hours   (548 days)
    Half-Life from Model Lake : 1.436E+005  hours   (5982 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       0.225           1.93         1000       
   Water     46.3            360          1000       
   Soil      53.4            720          1000       
   Sediment  0.0847          3.24e+003    0          
     Persistence Time: 371 hr




                    

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