ChemSpider 2D Image | 5-[(2-Chloroethyl)(2-fluoroethyl)amino]-6-methyl-2,4(1H,3H)-pyrimidinedione | C9H13ClFN3O2

5-[(2-Chloroethyl)(2-fluoroethyl)amino]-6-methyl-2,4(1H,3H)-pyrimidinedione

  • Molecular FormulaC9H13ClFN3O2
  • Average mass249.670 Da
  • Monoisotopic mass249.068039 Da
  • ChemSpider ID12710

More details:

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

2,4(1H,3H)-Pyrimidinedione, 5-[(2-chloroethyl)(2-fluoroethyl)amino]-6-methyl- [ACD/Index Name]
5-[(2-Chlorethyl)(2-fluorethyl)amino]-6-methyl-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
5-[(2-Chloroethyl)(2-fluoroethyl)amino]-6-methyl-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
5-[(2-Chloroéthyl)(2-fluoroéthyl)amino]-6-méthyl-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
5-[(2-Chloroethyl)(2-fluoroethyl)amino]-6-methylpyrimidine-2,4(1H,3H)-dione
834-91-3 [RN]
2, 4 (1H,3H)-Pyrimidinedione, 5-[(2-chloroethyl)(2-fluoroethyl)amino]-6-methyl-
2, 4(1H,3H)-Pyrimidinedione, {5-[(2-chloroethyl)(2-fluoroethyl)amino]-6-methyl-}
2,4(1H,3H)-Pyrimidinedione, 5-((2-chloroethyl)(2-fluoroethyl)amino)-6-methyl-
2,4(1H,3H)-Pyrimidinedione, 5-((2-chloroethyl)(2-fluoroethyl)amino)-6-methyl- (9CI)
More...

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

AIDS159951 [DBID]
AIDS-159951 [DBID]
NCI60_041616 [DBID]
NCIOpen2_003853 [DBID]
NSC 73754 [DBID]
NSC73754 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.534
Molar Refractivity: 57.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.50
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 2.85
ACD/KOC (pH 5.5): 73.72
ACD/LogD (pH 7.4): 0.90
ACD/BCF (pH 7.4): 2.82
ACD/KOC (pH 7.4): 72.94
Polar Surface Area: 61 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 46.4±5.0 dyne/cm
Molar Volume: 184.8±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) =  0.87
    Log Kow (Exper. database match) =  0.85
       Exper. Ref:  Pomona (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-009  (Modified Grain method)
    Subcooled liquid VP: 1.89E-007 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):  4465
       log Kow used: 0.85 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4632.8 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 :   3.47E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.141E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.85  (exp database)
  Log Kaw used:  -9.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3120
   Biowin2 (Non-Linear Model)     :   0.0098
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2194  (months      )
   Biowin4 (Primary Survey Model) :   3.0989  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1011
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2290
 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):  2.52E-005 Pa (1.89E-007 mm Hg)
  Log Koa (Koawin est  ): 10.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.119 
       Octanol/air (Koa) model:  0.0122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.811 
       Mackay model           :  0.905 
       Octanol/air (Koa) model:  0.495 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.9662 E-12 cm3/molecule-sec
      Half-Life =     0.428 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.141 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): 0.858 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  228.8
      Log Koc:  2.359 

 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: 0.85 (expkow database)

 Volatilization from Water:
    Henry LC:  3.47E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.666E+008  hours   (1.111E+007 days)
    Half-Life from Model Lake : 2.908E+009  hours   (1.212E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.000269        7.21         1000       
   Water     44.9            1.44e+003    1000       
   Soil      55              2.88e+003    1000       
   Sediment  0.0934          1.3e+004     0          
     Persistence Time: 1.25e+003 hr

Click to predict properties on the Chemicalize site


Advertisement