ChemSpider 2D Image | Pentostatin | C11H16N4O4

Pentostatin

  • Molecular FormulaC11H16N4O4
  • Average mass268.269 Da
  • Monoisotopic mass268.117157 Da
  • ChemSpider ID388759
  • defined stereocentres - 4 of 4 defined stereocentres


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(8R)-3-(2-Deoxy-β-D-erythro-pentofuranosyl)-3,4,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol [ACD/IUPAC Name]
(8R)-3-(2-Desoxy-β-D-erythro-pentofuranosyl)-3,4,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol [German] [ACD/IUPAC Name]
(8R)-3-(2-Désoxy-β-D-érythro-pentofuranosyl)-3,4,7,8-tétrahydroimidazo[4,5-d][1,3]diazépin-8-ol [French] [ACD/IUPAC Name]
(8R)-3-(2-Desoxy-β-D-erythro-pentofuranosyl)-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol [German] [ACD/IUPAC Name]
(8R)-3-(2-Désoxy-β-D-érythro-pentofuranosyl)-3,6,7,8-tétrahydroimidazo[4,5-d][1,3]diazépin-8-ol [French] [ACD/IUPAC Name]
(8R)-3-[(2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol
(8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxyméthyl)tétrahydrofuran-2-yl]-3,6,7,8-tétrahydroimidazo[4,5-d][1,3]diazépin-8-ol
(R)-3-(2-Deoxy-b-D-erythro-pentofuranosyl)-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol
(R)-3-(2-Deoxy-β-D-erythro-pentofuranosyl)-3,6,7,8-tetrahydroimidazo(4,5-d)(1,3)diazepin-8-ol
395575MZO7
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CI 825 [DBID]
CL 67310465 [DBID]
HSDB 6547 [DBID]
PD 81565 [DBID]
AIDS072452 [DBID]
AIDS-072452 [DBID]
BRN 1223097 [DBID]
C02267 [DBID]
CI-825 [DBID]
CL-67310465 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point: 673.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.9±3.0 kJ/mol
Flash Point: 360.9±34.3 °C
Index of Refraction: 1.793
Molar Refractivity: 62.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -2.16
ACD/LogD (pH 5.5): -3.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 112 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 82.3±7.0 dyne/cm
Molar Volume: 147.5±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) =  -3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-014  (Modified Grain method)
    Subcooled liquid VP: 2.11E-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: -3.10 (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:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.95E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.189E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.10  (KowWin est)
  Log Kaw used:  -14.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.819
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7487
   Biowin2 (Non-Linear Model)     :   0.2938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0776  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8393  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5624
   Biowin6 (MITI Non-Linear Model):   0.1008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9998
 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):  2.81E-010 Pa (2.11E-012 mm Hg)
  Log Koa (Koawin est  ): 11.819
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E+004 
       Octanol/air (Koa) model:  0.162 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.928 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 244.3685 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.525 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: -3.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.251E+013  hours   (1.354E+012 days)
    Half-Life from Model Lake : 3.546E+014  hours   (1.478E+013 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       0.000434        1.01         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 578 hr




                    

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