ChemSpider 2D Image | 1-{5-O-[(4-Chlorophenoxy)(hydroxy)phosphoryl]-2,3-O-(methoxymethylene)-D-ribofuranosyl}-2,4(1H,3H)-pyrimidinedione | C17H18ClN2O10P

1-{5-O-[(4-Chlorophenoxy)(hydroxy)phosphoryl]-2,3-O-(methoxymethylene)-D-ribofuranosyl}-2,4(1H,3H)-pyrimidinedione

  • Molecular FormulaC17H18ClN2O10P
  • Average mass476.759 Da
  • Monoisotopic mass476.038757 Da
  • ChemSpider ID111294

  • defined stereocentres - 3 of 5 defined stereocentres

More details:

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

1-{5-O-[(4-Chlorophenoxy)(hydroxy)phosphoryl]-2,3-O-(methoxymethylene)-D-ribofuranosyl}-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
1-{5-O-[(4-Chlorophénoxy)(hydroxy)phosphoryl]-2,3-O-(méthoxyméthylène)-D-ribofuranosyl}-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
1-{5-O-[(4-Chlorphenoxy)(hydroxy)phosphoryl]-2,3-O-(methoxymethylen)-D-ribofuranosyl}-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
2,4(1H,3H)-Pyrimidinedione, 1-[5-O-[(4-chlorophenoxy)hydroxyphosphinyl]-2,3-O-(methoxymethylene)-D-ribofuranosyl]- [ACD/Index Name]
2',3'-O-(Methoxymethylene)uridine 5'-(4-chlorophenyl)phosphate
5'-o-[(4-chlorophenoxy)(hydroxy)phosphoryl]-2',3'-o-(methoxymethylidene)uridine
5'-Uridylic acid, 2',3'-O-(methoxymethylene)-, (2aR-(2aα,4β,4aβ,6β,9α(αr*,βs*),11α,12α,12aα,12bα))-
93134-82-8 [RN]
Mmucpp

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.630
Molar Refractivity: 102.7±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 1.35
ACD/LogD (pH 5.5): -2.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 152 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 73.9±5.0 dyne/cm
Molar Volume: 288.5±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) =  0.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-010  (Modified Grain method)
    Subcooled liquid VP: 7.58E-010 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):  32.55
       log Kow used: 0.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  730.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.46E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.431E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.21  (KowWin est)
  Log Kaw used:  -23.739  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.949
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0513
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9043  (months      )
   Biowin4 (Primary Survey Model) :   2.9556  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5369
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9803
 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):  1.01E-007 Pa (7.58E-010 mm Hg)
  Log Koa (Koawin est  ): 23.949
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.7 
       Octanol/air (Koa) model:  2.18E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.3897 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.266 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): 0.999 (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: 0.21 (estimated)

 Volatilization from Water:
    Henry LC:  4.46E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.866E+022  hours   (1.194E+021 days)
    Half-Life from Model Lake : 3.127E+023  hours   (1.303E+022 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       5.85e-016       2.49         1000       
   Water     48.3            1.44e+003    1000       
   Soil      51.6            2.88e+003    1000       
   Sediment  0.0955          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

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