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ChemSpider 2D Image | 5-methylaminomethyluridine | C11H17N3O6

5-methylaminomethyluridine

  • Molecular FormulaC11H17N3O6
  • Average mass287.269 Da
  • Monoisotopic mass287.111725 Da
  • ChemSpider ID10195596

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

5-[(Methylamino)methyl]uridin [German] [ACD/IUPAC Name]
5-[(Methylamino)methyl]uridine [ACD/IUPAC Name]
5-[(Méthylamino)méthyl]uridine [French] [ACD/IUPAC Name]
5-methylaminomethyluridine
72667-55-1 [RN]
Uridine, 5-[(methylamino)methyl]- [ACD/Index Name]
mam(5)u

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: 1.607
Molar Refractivity: 65.6±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -1.69
ACD/LogD (pH 5.5): -4.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 131 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 70.9±3.0 dyne/cm
Molar Volume: 190.2±3.0 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) =  -2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-017  (Modified Grain method)
    Subcooled liquid VP: 8.94E-015 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):  6.753e+004
       log Kow used: -2.31 (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:
       Aliphatic Amines
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.99E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.383E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.31  (KowWin est)
  Log Kaw used:  -20.389  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.079
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8934
   Biowin2 (Non-Linear Model)     :   0.4908
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0600  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8552  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5309
   Biowin6 (MITI Non-Linear Model):   0.0597
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2111
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.19E-012 Pa (8.94E-015 mm Hg)
  Log Koa (Koawin est  ): 18.079
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.52E+006 
       Octanol/air (Koa) model:  2.94E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.4426 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.800 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): 1 (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: -2.31 (estimated)

 Volatilization from Water:
    Henry LC:  9.99E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.933E+018  hours   (4.139E+017 days)
    Half-Life from Model Lake : 1.084E+020  hours   (4.515E+018 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       4.15e-007       1.5          1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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