ChemSpider 2D Image | (1S,2R,5R)-5-(8-Hydroxy-7,8-dihydroimidazo[4,5-d][1,3]diazepin-3(4H)-yl)-3-(hydroxymethyl)-3-cyclopentene-1,2-diol | C12H16N4O4

(1S,2R,5R)-5-(8-Hydroxy-7,8-dihydroimidazo[4,5-d][1,3]diazepin-3(4H)-yl)-3-(hydroxymethyl)-3-cyclopentene-1,2-diol

  • Molecular FormulaC12H16N4O4
  • Average mass280.280 Da
  • Monoisotopic mass280.117157 Da
  • ChemSpider ID439633
  • defined stereocentres - 3 of 4 defined stereocentres


More details:






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

(1S,2R,5R)-5-(8-Hydroxy-7,8-dihydroimidazo[4,5-d][1,3]diazepin-3(4H)-yl)-3-(hydroxymethyl)-3-cyclopenten-1,2-diol [German] [ACD/IUPAC Name]
(1S,2R,5R)-5-(8-Hydroxy-7,8-dihydroimidazo[4,5-d][1,3]diazepin-3(4H)-yl)-3-(hydroxymethyl)-3-cyclopentene-1,2-diol [ACD/IUPAC Name]
(1S,2R,5R)-5-(8-Hydroxy-7,8-dihydroimidazo[4,5-d][1,3]diazépin-3(4H)-yl)-3-(hydroxyméthyl)-3-cyclopentène-1,2-diol [French] [ACD/IUPAC Name]
3-Cyclopentene-1,2-diol, 5-(7,8-dihydro-8-hydroxyimidazo[4,5-d][1,3]diazepin-3(4H)-yl)-3-(hydroxymethyl)-, (1S,2R,5R)- [ACD/Index Name]
(1S,2R,5R)-5-(8-Hydroxy(6H,7H,8H-imidazo[5,4-d]1,3-diazepin-3-yl))-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
104493-13-2 [RN]
Adecypenol

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

AIDS165593 [DBID]
AIDS-165593 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 652.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.0±3.0 kJ/mol
Flash Point: 348.1±34.3 °C
Index of Refraction: 1.812
Molar Refractivity: 66.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -1.50
ACD/LogD (pH 5.5): -3.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.27
Polar Surface Area: 123 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 85.5±7.0 dyne/cm
Molar Volume: 154.4±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) =  -4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.2E-016  (Modified Grain method)
    Subcooled liquid VP: 1.21E-013 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: -4.59 (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 :   6.71E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.918E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.59  (KowWin est)
  Log Kaw used:  -14.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.972
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2490
   Biowin2 (Non-Linear Model)     :   0.9707
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2197  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9612  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6728
   Biowin6 (MITI Non-Linear Model):   0.1636
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4363
 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):  1.61E-011 Pa (1.21E-013 mm Hg)
  Log Koa (Koawin est  ): 9.972
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86E+005 
       Octanol/air (Koa) model:  0.0023 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.155 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 251.2055 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.511 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.137501 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.389 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  73.68
      Log Koc:  1.867 

 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: -4.59 (estimated)

 Volatilization from Water:
    Henry LC:  6.71E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.461E+013  hours   (6.087E+011 days)
    Half-Life from Model Lake : 1.594E+014  hours   (6.64E+012 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       0.0138          0.387        1000       
   Water     41.2            360          1000       
   Soil      58.7            720          1000       
   Sediment  0.0753          3.24e+003    0          
     Persistence Time: 495 hr




                    

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