ChemSpider 2D Image | 1-{(1R)-2-Chloro-1-[(1,3-dichloro-2-propanyl)oxy]ethyl}-5-fluoro-2,4(1H,3H)-pyrimidinedione | C9H10Cl3FN2O3

1-{(1R)-2-Chloro-1-[(1,3-dichloro-2-propanyl)oxy]ethyl}-5-fluoro-2,4(1H,3H)-pyrimidinedione

  • Molecular FormulaC9H10Cl3FN2O3
  • Average mass319.545 Da
  • Monoisotopic mass317.974091 Da
  • ChemSpider ID2338802

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-{(1R)-2-Chlor-1-[(1,3-dichlor-2-propanyl)oxy]ethyl}-5-fluor-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
1-{(1R)-2-Chloro-1-[(1,3-dichloro-2-propanyl)oxy]ethyl}-5-fluoro-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
1-{(1R)-2-Chloro-1-[(1,3-dichloro-2-propanyl)oxy]éthyl}-5-fluoro-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
2,4(1H,3H)-Pyrimidinedione, 1-[(1R)-2-chloro-1-[2-chloro-1-(chloromethyl)ethoxy]ethyl]-5-fluoro- [ACD/Index Name]
(R)-1-(2-Chloro-1-(2-chloro-1-(chloromethyl)ethoxy)ethyl)-5-fluoro-2,4(1H,3H)-pyrimidinedione
117638-35-4 [RN]
2',3',5'-Trichloro-2',3'-5'-trideoxy-5-fluoro-2',3'-secouridine
2,4(1H,3H)-Pyrimidinedione, 1-(2-chloro-1-(2-chloro-1-(chloromethyl)ethoxy)ethyl)-5-fluoro-, (R)-
TTFSU

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.543
Molar Refractivity: 65.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.39
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 11.34
ACD/KOC (pH 5.5): 197.29
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 5.89
ACD/KOC (pH 7.4): 102.54
Polar Surface Area: 59 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 49.9±5.0 dyne/cm
Molar Volume: 207.6±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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.16E-011  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  774.4
       log Kow used: 1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  174.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.70E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.973E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -9.449  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.719
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0861
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9648  (months      )
   Biowin4 (Primary Survey Model) :   3.0751  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1633
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2076
 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):  1.48E-006 Pa (1.11E-008 mm Hg)
  Log Koa (Koawin est  ): 10.719
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03 
       Octanol/air (Koa) model:  0.0129 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.507 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.2568 E-12 cm3/molecule-sec
      Half-Life =     1.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.866 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.070000 E-17 cm3/molecule-sec
      Half-Life =    16.371 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  69.03
      Log Koc:  1.839 

 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 = 0.279 (BCF = 1.899)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  8.7E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.203E+008  hours   (5.012E+006 days)
    Half-Life from Model Lake : 1.312E+009  hours   (5.468E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.00989         25.9         1000       
   Water     39.3            1.44e+003    1000       
   Soil      60.6            2.88e+003    1000       
   Sediment  0.0907          1.3e+004     0          
     Persistence Time: 1.37e+003 hr

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