ChemSpider 2D Image | (1S)-1-[3-(3-Amino-3-carboxypropyl)-1-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl]-1,4-anhydro-D-ribitol | C14H21N3O8

(1S)-1-[3-(3-Amino-3-carboxypropyl)-1-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl]-1,4-anhydro-D-ribitol

  • Molecular FormulaC14H21N3O8
  • Average mass359.332 Da
  • Monoisotopic mass359.132874 Da
  • ChemSpider ID168252

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(1S)-1-[3-(3-Amino-3-carboxypropyl)-1-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl]-1,4-anhydro-D-ribitol [ACD/IUPAC Name]
(1S)-1-[3-(3-Amino-3-carboxypropyl)-1-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl]-1,4-anhydro-D-ribitol [German] [ACD/IUPAC Name]
(1S)-1-[3-(3-Amino-3-carboxypropyl)-1-méthyl-2,4-dioxo-1,2,3,4-tétrahydro-5-pyrimidinyl]-1,4-anhydro-D-ribitol [French] [ACD/IUPAC Name]
D-Ribitol, 1-C-[3-(3-amino-3-carboxypropyl)-1,4-dihydro-1-methyl-2,4-dioxo-5(2H)-pyrimidinyl]-1,4-anhydro-, (1S)- [ACD/Index Name]
(1s)-1-[3-(3-amino-3-carboxypropyl)-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl]-1,4-anhydro-d-ribitol
1(2H)-Pyrimidinebutanoic acid, α-amino-3,6-dihydro-3-methyl-2,6-dioxo-5-β-D-ribofuranosyl-
1-methyl-3-(3-amino-3-carboxypropyl)pseudouridine
3-(3-Amino-3-carboxypropyl)-1-methylpseudouridine
52777-29-4 [RN]
56889-16-8 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 665.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 112.0±6.0 kJ/mol
Flash Point: 356.1±34.3 °C
Index of Refraction: 1.632
Molar Refractivity: 81.3±0.3 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 0.36
ACD/LogD (pH 5.5): -3.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 174 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 84.6±3.0 dyne/cm
Molar Volume: 228.1±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) =  -4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  676.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  332.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.58E-021  (Modified Grain method)
    Subcooled liquid VP: 2.03E-017 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):  3.156e+004
       log Kow used: -4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.2227e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Imides-acid
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.858E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.85  (KowWin est)
  Log Kaw used:  -25.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.421
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9318
   Biowin2 (Non-Linear Model)     :   0.3973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2654  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1368  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4964
   Biowin6 (MITI Non-Linear Model):   0.0331
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2580
 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):  2.71E-015 Pa (2.03E-017 mm Hg)
  Log Koa (Koawin est  ): 20.421
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E+009 
       Octanol/air (Koa) model:  6.47E+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 = 103.4574 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.241 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: -4.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.472E+023  hours   (3.53E+022 days)
    Half-Life from Model Lake : 9.242E+024  hours   (3.851E+023 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       5.71e-009       2.25         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

Click to predict properties on the Chemicalize site


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