ChemSpider 2D Image | N-(5-Formyl-2-methoxy-1-methyl-6-oxo-1,6-dihydro-4-pyrimidinyl)hexopyranosylamine | C13H19N3O8

N-(5-Formyl-2-methoxy-1-methyl-6-oxo-1,6-dihydro-4-pyrimidinyl)hexopyranosylamine

  • Molecular FormulaC13H19N3O8
  • Average mass345.305 Da
  • Monoisotopic mass345.117218 Da
  • ChemSpider ID314877

More details:

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

Hexopyranosylamine, N-(5-formyl-1,6-dihydro-2-methoxy-1-methyl-6-oxo-4-pyrimidinyl)- [ACD/Index Name]
N-(5-Formyl-2-methoxy-1-methyl-6-oxo-1,6-dihydro-4-pyrimidinyl)hexopyranosylamin [German] [ACD/IUPAC Name]
N-(5-Formyl-2-methoxy-1-methyl-6-oxo-1,6-dihydro-4-pyrimidinyl)hexopyranosylamine [ACD/IUPAC Name]
N-(5-Formyl-2-méthoxy-1-méthyl-6-oxo-1,6-dihydro-4-pyrimidinyl)hexopyranosylamine [French] [ACD/IUPAC Name]
2-methoxy-1-methyl-6-oxo-4-(3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-ylamino)-1,6-dihydropyrimidine-5-carbaldehyde

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

NSC607157 [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: 655.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 110.5±6.0 kJ/mol
Flash Point: 350.2±34.3 °C
Index of Refraction: 1.673
Molar Refractivity: 74.9±0.5 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -1.86
ACD/LogD (pH 5.5): -2.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.35
ACD/LogD (pH 7.4): -2.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.35
Polar Surface Area: 161 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 69.6±7.0 dyne/cm
Molar Volume: 200.0±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) =  -3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.82E-017  (Modified Grain method)
    Subcooled liquid VP: 2.91E-014 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):  1.494e+005
       log Kow used: -3.12 (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:
       Aldehydes
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.48E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.986E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.12  (KowWin est)
  Log Kaw used:  -23.412  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.292
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5193
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0598  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3029  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0146
   Biowin6 (MITI Non-Linear Model):   0.4091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9060
 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):  3.88E-012 Pa (2.91E-014 mm Hg)
  Log Koa (Koawin est  ): 20.292
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.73E+005 
       Octanol/air (Koa) model:  4.81E+007 
   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 = 298.7966 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.774 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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: -3.12 (estimated)

 Volatilization from Water:
    Henry LC:  9.48E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.148E+022  hours   (4.782E+020 days)
    Half-Life from Model Lake : 1.252E+023  hours   (5.217E+021 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       1.16e-010       0.806        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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