ChemSpider 2D Image | 4-(Dimethylamino)-1,5-dimethyl-2(1H)-pyrimidinone | C8H13N3O

4-(Dimethylamino)-1,5-dimethyl-2(1H)-pyrimidinone

  • Molecular FormulaC8H13N3O
  • Average mass167.208 Da
  • Monoisotopic mass167.105865 Da
  • ChemSpider ID167632

More details:

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

2(1H)-Pyrimidinone, 4-(dimethylamino)-1,5-dimethyl- [ACD/Index Name]
4-(Dimethylamino)-1,5-dimethyl-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]
4-(Dimethylamino)-1,5-dimethyl-2(1H)-pyrimidinone [ACD/IUPAC Name]
4-(Diméthylamino)-1,5-diméthyl-2(1H)-pyrimidinone [French] [ACD/IUPAC Name]
1,5,N(4),N(4)-Tetramethylcytosine
1,5,N4,N4-TETRAMETHYLCYTOSINE
34171-45-4 [RN]
38835-97-1 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 235.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.3±3.0 kJ/mol
Flash Point: 96.5±22.6 °C
Index of Refraction: 1.540
Molar Refractivity: 47.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.63
ACD/LogD (pH 5.5): -0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.19
ACD/LogD (pH 7.4): 0.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 24.85
Polar Surface Area: 36 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 35.1±7.0 dyne/cm
Molar Volume: 152.9±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) =  -0.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  273.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00292  (Modified Grain method)
    Subcooled liquid VP: 0.0077 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):  3303
       log Kow used: -0.03 (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 :   7.98E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.945E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.03  (KowWin est)
  Log Kaw used:  -7.486  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.456
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6679
   Biowin2 (Non-Linear Model)     :   0.6535
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8297  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6065  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2225
   Biowin6 (MITI Non-Linear Model):   0.1002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4443
 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):  1.03 Pa (0.0077 mm Hg)
  Log Koa (Koawin est  ): 7.456
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.92E-006 
       Octanol/air (Koa) model:  7.01E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000106 
       Mackay model           :  0.000234 
       Octanol/air (Koa) model:  0.000561 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.3632 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.049 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00017 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  865.9
      Log Koc:  2.937 

 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: -0.03 (estimated)

 Volatilization from Water:
    Henry LC:  7.98E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.487E+005  hours   (3.953E+004 days)
    Half-Life from Model Lake : 1.035E+007  hours   (4.312E+005 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       0.0174          1.93         1000       
   Water     39.1            360          1000       
   Soil      60.8            720          1000       
   Sediment  0.0721          3.24e+003    0          
     Persistence Time: 558 hr

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