ChemSpider 2D Image | 4-Amino-5-chloro-1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydro-2-furanyl]-2(1H)-pyrimidinone | C9H10ClN3O3

4-Amino-5-chloro-1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydro-2-furanyl]-2(1H)-pyrimidinone

  • Molecular FormulaC9H10ClN3O3
  • Average mass243.647 Da
  • Monoisotopic mass243.041061 Da
  • ChemSpider ID65185

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2(1H)-Pyrimidinone, 4-amino-5-chloro-1-[(2R,5S)-2,5-dihydro-5-(hydroxymethyl)-2-furanyl]- [ACD/Index Name]
4-Amino-5-chlor-1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydro-2-furanyl]-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]
4-Amino-5-chloro-1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydro-2-furanyl]-2(1H)-pyrimidinone [ACD/IUPAC Name]
4-Amino-5-chloro-1-[(2R,5S)-5-(hydroxyméthyl)-2,5-dihydro-2-furanyl]-2(1H)-pyrimidinone [French] [ACD/IUPAC Name]
4-amino-5-chloro-1-[(2r,5s)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidin-2(1h)-one
124743-30-2 [RN]
2',3'-didehydro-2',3'-dideoxy-5-chlorocytidine
4-AMINO-5-CHLORO-1-((2R,5S)-5-HYDROXYMETHYL-2,5-DIHYDRO-FURAN-2-YL)-1H-PYRIMIDIN-2-ONE
5-Chloro-2',3'-didehydro-2',3'-dideoxycytidine
Cytidine, 5-chloro-2',3'-didehydro-2',3'-dideoxy
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS000434 [DBID]
AIDS-000434 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 429.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 79.1±6.0 kJ/mol
Flash Point: 213.7±31.5 °C
Index of Refraction: 1.703
Molar Refractivity: 55.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.02
ACD/LogD (pH 5.5): -0.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.53
ACD/LogD (pH 7.4): -0.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.54
Polar Surface Area: 88 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 69.0±7.0 dyne/cm
Molar Volume: 143.2±7.0 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) =  -1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-008  (Modified Grain method)
    Subcooled liquid VP: 2.65E-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):  2.155e+004
       log Kow used: -1.45 (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:
       Vinyl/Allyl Halides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.89E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.681E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.45  (KowWin est)
  Log Kaw used:  -13.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.168
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3315
   Biowin2 (Non-Linear Model)     :   0.0098
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6389  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5153  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2438
   Biowin6 (MITI Non-Linear Model):   0.0181
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5813
 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):  3.53E-005 Pa (2.65E-007 mm Hg)
  Log Koa (Koawin est  ): 12.168
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0849 
       Octanol/air (Koa) model:  0.361 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.754 
       Mackay model           :  0.872 
       Octanol/air (Koa) model:  0.967 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.8784 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.137 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.025024 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.373 Hrs
   Fraction sorbed to airborne particulates (phi): 0.813 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.77
      Log Koc:  1.515 

 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: -1.45 (estimated)

 Volatilization from Water:
    Henry LC:  5.89E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.552E+012  hours   (6.465E+010 days)
    Half-Life from Model Lake : 1.693E+013  hours   (7.053E+011 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-008       0.856        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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