ChemSpider 2D Image | DMPU | C6H12N2O

DMPU

  • Molecular FormulaC6H12N2O
  • Average mass128.172 Da
  • Monoisotopic mass128.094955 Da
  • ChemSpider ID73671

More details:






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

1,3-Dimethyl-3,4,5,6-Tetrahydro-2(1H)-Pyrimidinone
1,3-Dimethyltetrahydro-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]
1,3-Dimethyltetrahydro-2(1H)-pyrimidinone [ACD/IUPAC Name]
1,3-Diméthyltétrahydro-2(1H)-pyrimidinone [French] [ACD/IUPAC Name]
1,3-Dimethyltetrahydropyrimidin-2(1H)-one
2(1H)-Pyrimidinone, tetrahydro-1,3-dimethyl- [ACD/Index Name]
Tetrahydro-1,3-dimethyl-2(1H)-pyrimidinone
[7226-23-5]
1,​3-​dimethyl-​3,​4,​5,​6-​tetrahydro-​2(1h)​-​pyrimidinone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

251569_ALDRICH [DBID]
41661_FLUKA [DBID]
AI3-22656 [DBID]
BRN 0110562 [DBID]
CCRIS 4322 [DBID]
CCRIS 4693 [DBID]
ZINC00157131 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 240.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 47.7±3.0 kJ/mol
Flash Point: 85.3±11.1 °C
Index of Refraction: 1.474
Molar Refractivity: 35.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.36
ACD/LogD (pH 5.5): 0.64
ACD/BCF (pH 5.5): 1.81
ACD/KOC (pH 5.5): 53.26
ACD/LogD (pH 7.4): 0.64
ACD/BCF (pH 7.4): 1.81
ACD/KOC (pH 7.4): 53.26
Polar Surface Area: 24 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 32.5±3.0 dyne/cm
Molar Volume: 125.1±3.0 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) =  0.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  219.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.116  (Modified Grain method)
    Subcooled liquid VP: 0.125 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):  3229
       log Kow used: 0.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1183e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.96E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.059E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.18  (KowWin est)
  Log Kaw used:  -6.693  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.873
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6865
   Biowin2 (Non-Linear Model)     :   0.7665
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9159  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6628  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3908
   Biowin6 (MITI Non-Linear Model):   0.3950
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3169
 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):  16.7 Pa (0.125 mm Hg)
  Log Koa (Koawin est  ): 6.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8E-007 
       Octanol/air (Koa) model:  1.83E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.5E-006 
       Mackay model           :  1.44E-005 
       Octanol/air (Koa) model:  0.000147 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.9486 E-12 cm3/molecule-sec
      Half-Life =     0.767 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.202 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.05E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.91
      Log Koc:  1.446 

 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: 0.18 (estimated)

 Volatilization from Water:
    Henry LC:  4.96E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.336E+005  hours   (5568 days)
    Half-Life from Model Lake : 1.458E+006  hours   (6.075E+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       0.11            18.4         1000       
   Water     38.7            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0717          3.24e+003    0          
     Persistence Time: 564 hr




                    

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