ChemSpider 2D Image | biopterin | C9H11N5O3

biopterin

  • Molecular FormulaC9H11N5O3
  • Average mass237.215 Da
  • Monoisotopic mass237.086182 Da
  • ChemSpider ID392795
  • defined stereocentres - 2 of 2 defined stereocentres


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

(-)-Biopterin
(1R,2S)-1-(4-Hydroxy-2-imino-1,2-dihydro-6-pteridinyl)-1,2-propandiol [German] [ACD/IUPAC Name]
(1R,2S)-1-(4-Hydroxy-2-imino-1,2-dihydro-6-pteridinyl)-1,2-propanediol [ACD/IUPAC Name]
(1R,2S)-1-(4-Hydroxy-2-imino-1,2-dihydro-6-ptéridinyl)-1,2-propanediol [French] [ACD/IUPAC Name]
(1'R,2'S)-Biopterin
(1'S,2'R)-Biopterin
[S-(R*,S*)]-2-Amino-6-(1,2-dihydroxypropyl)-4(1H)-pteridinone
1,2-Propanediol, 1-(1,2-dihydro-4-hydroxy-2-imino-6-pteridinyl)-, (1R,2S)- [ACD/Index Name]
22150-76-1 [RN]
244-807-8 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

87860 [DBID]
CHEBI:63931 [DBID]
E54CTM794Y [DBID]
B2517_SIGMA [DBID]
NSC 339699 [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: 590.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 92.6±3.0 kJ/mol
    Flash Point: 310.7±32.9 °C
    Index of Refraction: 1.822
    Molar Refractivity: 55.4±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 5
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: -3.59
    ACD/LogD (pH 5.5): -2.04
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.86
    ACD/LogD (pH 7.4): -2.04
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.86
    Polar Surface Area: 134 Å2
    Polarizability: 22.0±0.5 10-24cm3
    Surface Tension: 86.7±7.0 dyne/cm
    Molar Volume: 127.1±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) =  -3.03
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  528.69  (Adapted Stein & Brown method)
        Melting Pt (deg C):  226.00  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.11E-014  (Modified Grain method)
        Subcooled liquid VP: 7.31E-012 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: -3.03 (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
           Benzyl Alcohols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.29E-023  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.595E-020 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -3.03  (KowWin est)
      Log Kaw used:  -20.665  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.635
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7183
       Biowin2 (Non-Linear Model)     :   0.4922
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8599  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6560  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1192
       Biowin6 (MITI Non-Linear Model):   0.0377
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5160
     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):  9.75E-010 Pa (7.31E-012 mm Hg)
      Log Koa (Koawin est  ): 17.635
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.08E+003 
           Octanol/air (Koa) model:  1.06E+005 
       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 =  38.5275 E-12 cm3/molecule-sec
          Half-Life =     0.278 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.331 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: -3.03 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.29E-023 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.705E+019  hours   (7.103E+017 days)
        Half-Life from Model Lake :  1.86E+020  hours   (7.748E+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       2.26e-010       6.66         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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