ChemSpider 2D Image | 1-(2-Deoxy-beta-D-erythro-pentofuranosyl)-4-ethoxy-5-methyl-2(1H)-pyrimidinone | C12H18N2O5

1-(2-Deoxy-β-D-erythro-pentofuranosyl)-4-ethoxy-5-methyl-2(1H)-pyrimidinone

  • Molecular FormulaC12H18N2O5
  • Average mass270.282 Da
  • Monoisotopic mass270.121582 Da
  • ChemSpider ID97102
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

1-(2-Deoxy-β-D-erythro-pentofuranosyl)-4-ethoxy-5-methyl-2(1H)-pyrimidinone [ACD/IUPAC Name]
1-(2-Desoxy-β-D-erythro-pentofuranosyl)-4-ethoxy-5-methyl-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]
1-(2-Désoxy-β-D-érythro-pentofuranosyl)-4-éthoxy-5-méthyl-2(1H)-pyrimidinone [French] [ACD/IUPAC Name]
2(1H)-Pyrimidinone, 1-(2-deoxy-β-D-erythro-pentofuranosyl)-4-ethoxy-5-methyl- [ACD/Index Name]
4-O-Ethylthymidine
59495-22-6 [RN]
O(4)-Ethyl-2'-deoxythymidine
O(4)-Ethyldeoxythymidine
O(4)-Ethylthymidine
Thymidine, 4-O-ethyl-

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

Density: 1.4±0.1 g/cm3
Boiling Point: 452.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 82.1±6.0 kJ/mol
Flash Point: 227.6±31.5 °C
Index of Refraction: 1.607
Molar Refractivity: 64.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.21
ACD/LogD (pH 5.5): -0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.41
ACD/LogD (pH 7.4): -0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.41
Polar Surface Area: 92 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 51.6±7.0 dyne/cm
Molar Volume: 187.4±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) =  -0.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-010  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  975.9
       log Kow used: -0.05 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.101E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.05  (KowWin est)
  Log Kaw used:  -13.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.334
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5890
   Biowin2 (Non-Linear Model)     :   0.1168
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9131  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7069  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3947
   Biowin6 (MITI Non-Linear Model):   0.0690
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6620
 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):  1.41E-006 Pa (1.06E-008 mm Hg)
  Log Koa (Koawin est  ): 13.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12 
       Octanol/air (Koa) model:  5.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.8819 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.062 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): 0.991 (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: -0.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.53E+011  hours   (3.971E+010 days)
    Half-Life from Model Lake :  1.04E+013  hours   (4.332E+011 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       2.38e-006       1.95         1000       
   Water     38.5            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 582 hr




                    

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