ChemSpider 2D Image | 1-Butyl-3-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)urea | C11H18N4O3

1-Butyl-3-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)urea

  • Molecular FormulaC11H18N4O3
  • Average mass254.286 Da
  • Monoisotopic mass254.137894 Da
  • ChemSpider ID180342

More details:

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

1-Butyl-3-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)harnstoff [German] [ACD/IUPAC Name]
1-Butyl-3-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)urea [ACD/IUPAC Name]
1-Butyl-3-(1,3-diméthyl-2,6-dioxo-1,2,3,6-tétrahydro-4-pyrimidinyl)urée [French] [ACD/IUPAC Name]
Urea, N-butyl-N'-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-4-pyrimidinyl)- [ACD/Index Name]
1-(2,4-Diketo-1,3-dimethyl-1,2,3,4-tetrahydropyrimidin-6-yl)-3-butylurea
1-Butyl-3-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-4-pyrimidinyl)urea
1-BUTYL-3-(1,3-DIMETHYL-2,6-DIOXO-1,2,3,6-TETRAHYDROPYRIMIDIN-4-YL)UREA
1-butyl-3-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)urea
31652-50-3 [RN]
AC1L4K2F
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.559
    Molar Refractivity: 66.0±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.18
    ACD/LogD (pH 5.5): 0.30
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 34.85
    ACD/LogD (pH 7.4): 0.30
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 34.85
    Polar Surface Area: 82 Å2
    Polarizability: 26.2±0.5 10-24cm3
    Surface Tension: 52.1±5.0 dyne/cm
    Molar Volume: 204.6±5.0 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):  478.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-009  (Modified Grain method)
    Subcooled liquid VP: 9.64E-008 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):  699.4
       log Kow used: 0.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2375.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.74E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.124E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.23  (KowWin est)
  Log Kaw used:  -15.400  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.630
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7349
   Biowin2 (Non-Linear Model)     :   0.7758
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9356  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7499  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1113
   Biowin6 (MITI Non-Linear Model):   0.0311
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2841
 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):  1.29E-005 Pa (9.64E-008 mm Hg)
  Log Koa (Koawin est  ): 15.630
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.233 
       Octanol/air (Koa) model:  1.05E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.894 
       Mackay model           :  0.949 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.5039 E-12 cm3/molecule-sec
      Half-Life =     0.455 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.461 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.922 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  59.85
      Log Koc:  1.777 

 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:  9.74E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.586E+013  hours   (3.994E+012 days)
    Half-Life from Model Lake : 1.046E+015  hours   (4.357E+013 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       3.03e-009       10.2         1000       
   Water     38.1            360          1000       
   Soil      61.8            720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 585 hr

    Click to predict properties on the Chemicalize site


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