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ChemSpider 2D Image | 1-[(5-Amino-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)amino]-1-deoxypentitol | C9H16N4O6

1-[(5-Amino-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)amino]-1-deoxypentitol

  • Molecular FormulaC9H16N4O6
  • Average mass276.246 Da
  • Monoisotopic mass276.106995 Da
  • ChemSpider ID216

More details:






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

1-[(5-Amino-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)amino]-1-deoxypentitol [ACD/IUPAC Name]
1-[(5-Amino-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)amino]-1-desoxypentitol [German] [ACD/IUPAC Name]
1-[(5-Amino-2,6-dioxo-1,2,3,6-tétrahydro-4-pyrimidinyl)amino]-1-désoxypentitol [French] [ACD/IUPAC Name]
Pentitol, 1-[(5-amino-1,2,3,6-tetrahydro-2,6-dioxo-4-pyrimidinyl)amino]-1-deoxy- [ACD/Index Name]
1-[(5-amino-2,6-dihydroxypyrimidin-4-yl)amino]-1-deoxy-D-ribitol
1-[(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)amino]-1-deoxy-D-ribitol
4-(1-D-Ribitylamino)-5-amino-2,6 dihydroxypyrimidine
4-(1-D-ribitylamino)-5-amino-2,6-dihydroxypyrimidine
4-(1-D-ribitylamino)-5-aminouracil
5-Amino-6-(2,3,4,5-tetrahydroxypentylamino)-1H-pyrimidine-2,4-dione
More...

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

C04732 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.676
Molar Refractivity: 62.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 9
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -3.84
ACD/LogD (pH 5.5): -3.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 177 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 105.3±5.0 dyne/cm
Molar Volume: 164.8±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) =  -5.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.91E-018  (Modified Grain method)
    Subcooled liquid VP: 2.25E-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):  1e+006
       log Kow used: -5.15 (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 :   3.08E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.785E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.15  (KowWin est)
  Log Kaw used:  -19.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.750
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5586
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2775  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0535  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5482
   Biowin6 (MITI Non-Linear Model):   0.1912
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2761
 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):  3E-013 Pa (2.25E-015 mm Hg)
  Log Koa (Koawin est  ): 14.750
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E+007 
       Octanol/air (Koa) model:  138 
   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 = 140.3987 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.914 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 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: -5.15 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.159E+018  hours   (1.316E+017 days)
    Half-Life from Model Lake : 3.447E+019  hours   (1.436E+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       7.97e-006       1.81         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr




                    

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