ChemSpider 2D Image | 107758 | C4H8N2O

107758

  • Molecular FormulaC4H8N2O
  • Average mass100.119 Da
  • Monoisotopic mass100.063660 Da
  • ChemSpider ID67190

More details:






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

107758
1852-17-1 [RN]
2(1H)-Pyrimidinone, tetrahydro- [ACD/Index Name]
217-443-2 [EINECS]
3,4,5,6-Tetrahydro-2(1H)-pyrimidinone
MFCD00014593 [MDL number]
N,N'-Propyleneurea
N,N'-Trimethyleneurea
Tetrahydro-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]
Tetrahydro-2(1H)-pyrimidinone [ACD/IUPAC Name]
More...

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

92468_FLUKA [DBID]
AI3-50508 [DBID]
CCRIS 4693 [DBID]
NSC 21315 [DBID]
NSC21315 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 339.0±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.2±3.0 kJ/mol
Flash Point: 184.1±19.4 °C
Index of Refraction: 1.445
Molar Refractivity: 25.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.84
ACD/LogD (pH 5.5): -0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.75
ACD/LogD (pH 7.4): -0.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.75
Polar Surface Area: 41 Å2
Polarizability: 10.0±0.5 10-24cm3
Surface Tension: 29.9±3.0 dyne/cm
Molar Volume: 95.0±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) =  -0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000128  (Modified Grain method)
    MP  (exp database):  264-266 deg C
    Subcooled liquid VP: 0.0533 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):  9262
       log Kow used: -0.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.4446e+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 :   1.03E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.821E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.24  (KowWin est)
  Log Kaw used:  -7.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.136
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6999
   Biowin2 (Non-Linear Model)     :   0.8302
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9779  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7033  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4735
   Biowin6 (MITI Non-Linear Model):   0.5854
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4760
 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):  7.11 Pa (0.0533 mm Hg)
  Log Koa (Koawin est  ): 7.136
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.22E-007 
       Octanol/air (Koa) model:  3.36E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.52E-005 
       Mackay model           :  3.38E-005 
       Octanol/air (Koa) model:  0.000269 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.8334 E-12 cm3/molecule-sec
      Half-Life =     0.833 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.001 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.45E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.09
      Log Koc:  1.258 

 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: -0.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.688E+005  hours   (2.37E+004 days)
    Half-Life from Model Lake : 6.205E+006  hours   (2.585E+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       0.024           20           1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 577 hr




                    

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