ChemSpider 2D Image | 5-[Ethyl(2-hydroxyethyl)amino]-3-(2-hydroxyethyl)-2,4(1H,3H)-pyrimidinedione | C10H17N3O4

5-[Ethyl(2-hydroxyethyl)amino]-3-(2-hydroxyethyl)-2,4(1H,3H)-pyrimidinedione

  • Molecular FormulaC10H17N3O4
  • Average mass243.260 Da
  • Monoisotopic mass243.121902 Da
  • ChemSpider ID208670

More details:

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

2,4(1H,3H)-Pyrimidinedione, 5-[ethyl(2-hydroxyethyl)amino]-3-(2-hydroxyethyl)- [ACD/Index Name]
5-[Ethyl(2-hydroxyethyl)amino]-3-(2-hydroxyethyl)-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
5-[Ethyl(2-hydroxyethyl)amino]-3-(2-hydroxyethyl)-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
5-[Éthyl(2-hydroxyéthyl)amino]-3-(2-hydroxyéthyl)-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
5-(Ethyl(2-hydroxyethyl)amino)-3-(2-hydroxyethyl)pyrimidine-2,4(1H,3H)-dione
5-[ETHYL(2-HYDROXYETHYL)AMINO]-3-(2-HYDROXYETHYL)PYRIMIDINE-2,4(1H,3H)-DIONE
6329-34-6 [RN]
71173-75-6 [RN]

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

NSC43429 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.596
Molar Refractivity: 60.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.19
ACD/LogD (pH 5.5): -0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.17
ACD/LogD (pH 7.4): -0.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.17
Polar Surface Area: 93 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 66.7±5.0 dyne/cm
Molar Volume: 178.5±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) =  -1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.41E-013  (Modified Grain method)
    Subcooled liquid VP: 5.44E-011 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):  3.527e+004
       log Kow used: -1.69 (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
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.910E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.69  (KowWin est)
  Log Kaw used:  -15.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.609
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7439
   Biowin2 (Non-Linear Model)     :   0.3934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7267  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4677  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4796
   Biowin6 (MITI Non-Linear Model):   0.2436
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0036
 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):  7.25E-009 Pa (5.44E-011 mm Hg)
  Log Koa (Koawin est  ): 13.609
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  414 
       Octanol/air (Koa) model:  9.98 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.5188 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.151 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -1.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.424E+013  hours   (3.093E+012 days)
    Half-Life from Model Lake : 8.099E+014  hours   (3.375E+013 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       3.95e-006       2.27         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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