ChemSpider 2D Image | 6-Amino-3-(2-deoxy-beta-D-erythro-pentofuranosyl)-3,4-dihydro-1,3,5-triazin-2(1H)-one | C8H14N4O4

6-Amino-3-(2-deoxy-β-D-erythro-pentofuranosyl)-3,4-dihydro-1,3,5-triazin-2(1H)-one

  • Molecular FormulaC8H14N4O4
  • Average mass230.221 Da
  • Monoisotopic mass230.101501 Da
  • ChemSpider ID8035133

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1,3,5-Triazin-2(1H)-one, 4-amino-1-(2-deoxy-β-D-erythro-pentofuranosyl)-3,6-dihydro- [ACD/Index Name]
114522-16-6 [RN]
6-Amino-3-(2-deoxy-β-D-erythro-pentofuranosyl)-3,4-dihydro-1,3,5-triazin-2(1H)-one [ACD/IUPAC Name]
6-Amino-3-(2-desoxy-β-D-erythro-pentofuranosyl)-3,4-dihydro-1,3,5-triazin-2(1H)-on [German] [ACD/IUPAC Name]
6-Amino-3-(2-désoxy-β-D-érythro-pentofuranosyl)-3,4-dihydro-1,3,5-triazin-2(1H)-one [French] [ACD/IUPAC Name]
1,3,5-Triazin-2(1H)-one, 4-amino-1-(2-deoxy-β-D-erythro-pentofuranosyl)-3,6-dihydro-
2'-DEOXY-5,6-DIHYDRO-5-AZACYTIDINE
6-amino-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one
MFCD11041087

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

KP-1212 [DBID]

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

    Density: 1.9±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.780
    Molar Refractivity: 50.2±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 5
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: -2.14
    ACD/LogD (pH 5.5): -3.35
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.01
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.48
    Polar Surface Area: 120 Å2
    Polarizability: 19.9±0.5 10-24cm3
    Surface Tension: 91.7±7.0 dyne/cm
    Molar Volume: 119.8±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) =  -1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-013  (Modified Grain method)
    Subcooled liquid VP: 1.45E-011 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):  1.376e+004
       log Kow used: -1.13 (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 :   1.11E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.510E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.13  (KowWin est)
  Log Kaw used:  -17.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.213
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6080
   Biowin2 (Non-Linear Model)     :   0.1893
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0017  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7647  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4772
   Biowin6 (MITI Non-Linear Model):   0.1538
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7487
 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):  1.93E-009 Pa (1.45E-011 mm Hg)
  Log Koa (Koawin est  ): 16.213
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55E+003 
       Octanol/air (Koa) model:  4.01E+003 
   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 =  88.2619 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.454 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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: -1.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.003E+015  hours   (3.335E+014 days)
    Half-Life from Model Lake : 8.731E+016  hours   (3.638E+015 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       2.34e-007       2.91         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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