Found 1 result

Search term: WWYBDEHSTYBAQP (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 2-Methyl-2-propanyl {(2Z)-4-[{(2R)-2-[(1R)-1-(6-amino-9H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxypropyl}(methyl)amino]-2-buten-1-yl}carbamate | C20H33N7O5

2-Methyl-2-propanyl {(2Z)-4-[{(2R)-2-[(1R)-1-(6-amino-9H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxypropyl}(methyl)amino]-2-buten-1-yl}carbamate

  • Molecular FormulaC20H33N7O5
  • Average mass451.520 Da
  • Monoisotopic mass451.254303 Da
  • ChemSpider ID9060150
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


More details:






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

{(2Z)-4-[{(2R)-2-[(1R)-1-(6-Amino-9H-purin-9-yl)-2-hydroxyéthoxy]-3-hydroxypropyl}(méthyl)amino]-2-butén-1-yl}carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl {(2Z)-4-[{(2R)-2-[(1R)-1-(6-amino-9H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxypropyl}(methyl)amino]-2-buten-1-yl}carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-{(2Z)-4-[{(2R)-2-[(1R)-1-(6-amino-9H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxypropyl}(methyl)amino]-2-buten-1-yl}carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(2Z)-4-[[(2R)-2-[(1R)-1-(6-amino-9H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxypropyl]methylamino]-2-buten-1-yl]-, 1,1-dimethylethyl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.600
Molar Refractivity: 116.8±0.5 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 0.43
ACD/LogD (pH 5.5): -1.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.99
Polar Surface Area: 161 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 51.0±7.0 dyne/cm
Molar Volume: 341.2±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) =  0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.57E-019  (Modified Grain method)
    Subcooled liquid VP: 4.4E-016 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):  462.8
       log Kow used: 0.23 (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
       Aromatic Amines
       Esters
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.150E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.23  (KowWin est)
  Log Kaw used:  -26.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.431
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0407
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8640  (months      )
   Biowin4 (Primary Survey Model) :   3.0893  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3496
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7005
 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):  5.87E-014 Pa (4.4E-016 mm Hg)
  Log Koa (Koawin est  ): 26.431
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.11E+007 
       Octanol/air (Koa) model:  6.62E+013 
   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 = 394.0231 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 401.6231 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   19.545 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   19.175 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   126.941 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    82.512 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.666E-005  L/mol-sec
  Kb Half-Life at pH 8:    1318.232  years  
  Kb Half-Life at pH 7: 1.318E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.079E+024  hours   (3.366E+023 days)
    Half-Life from Model Lake : 8.813E+025  hours   (3.672E+024 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       7.42e-012       0.498        1000       
   Water     48.3            1.44e+003    1000       
   Soil      51.6            2.88e+003    1000       
   Sediment  0.0954          1.3e+004     0          
     Persistence Time: 1.19e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement