ChemSpider 2D Image | 1-Deoxy-1-[(5-nitro-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)amino]-D-ribitol | C9H14N4O8

1-Deoxy-1-[(5-nitro-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)amino]-D-ribitol

  • Molecular FormulaC9H14N4O8
  • Average mass306.229 Da
  • Monoisotopic mass306.081177 Da
  • ChemSpider ID394088

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1-Deoxy-1-[(5-nitro-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)amino]-D-ribitol [ACD/IUPAC Name]
1-Desoxy-1-[(5-nitro-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)amino]-D-ribitol [German] [ACD/IUPAC Name]
1-Désoxy-1-[(5-nitro-2,6-dioxo-1,2,3,6-tétrahydro-4-pyrimidinyl)amino]-D-ribitol [French] [ACD/IUPAC Name]
D-Ribitol, 1-deoxy-1-[(1,2,3,6-tetrahydro-5-nitro-2,6-dioxo-4-pyrimidinyl)amino]- [ACD/Index Name]
52918-39-5 [RN]
5-nitro-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione
5-NITRO-6-RIBITYL-AMINO-2,4(1H,3H)-PYRIMIDINEDIONE
IH4
INI
N-(R-CARBOXY-ETHYL)-α-(S)-(2-PHENYLETHYL)

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.667
Molar Refractivity: 64.4±0.4 cm3
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -3.65
ACD/LogD (pH 5.5): -3.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 197 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 107.4±5.0 dyne/cm
Molar Volume: 173.0±5.0 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) =  -3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.93E-019  (Modified Grain method)
    Subcooled liquid VP: 3.15E-016 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):  2.42e+005
       log Kow used: -3.55 (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 :   9.04E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.209E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.55  (KowWin est)
  Log Kaw used:  -20.432  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3905
   Biowin2 (Non-Linear Model)     :   0.9858
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1868  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9670  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4258
   Biowin6 (MITI Non-Linear Model):   0.1168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0989
 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):  4.2E-014 Pa (3.15E-016 mm Hg)
  Log Koa (Koawin est  ): 16.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.14E+007 
       Octanol/air (Koa) model:  1.87E+004 
   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 = 113.9847 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.126 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.017500 E-17 cm3/molecule-sec
      Half-Life =    65.486 Days (at 7E11 mol/cm3)
   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: -3.55 (estimated)

 Volatilization from Water:
    Henry LC:  9.04E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.133E+019  hours   (4.722E+017 days)
    Half-Life from Model Lake : 1.236E+020  hours   (5.152E+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       1.2e-005        2.25         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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