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ChemSpider 2D Image | (2S)-1-[4-(Diphenylmethyl)-1-piperazinyl]-3-[6-(1H-pyrrol-1-yl)-3H-purin-3-yl]-2-propanol | C29H31N7O

(2S)-1-[4-(Diphenylmethyl)-1-piperazinyl]-3-[6-(1H-pyrrol-1-yl)-3H-purin-3-yl]-2-propanol

  • Molecular FormulaC29H31N7O
  • Average mass493.603 Da
  • Monoisotopic mass493.259003 Da
  • ChemSpider ID9930154
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-1-[4-(Diphenylmethyl)-1-piperazinyl]-3-[6-(1H-pyrrol-1-yl)-3H-purin-3-yl]-2-propanol [German] [ACD/IUPAC Name]
(2S)-1-[4-(Diphenylmethyl)-1-piperazinyl]-3-[6-(1H-pyrrol-1-yl)-3H-purin-3-yl]-2-propanol [ACD/IUPAC Name]
(2S)-1-[4-(Diphénylméthyl)-1-pipérazinyl]-3-[6-(1H-pyrrol-1-yl)-3H-purin-3-yl]-2-propanol [French] [ACD/IUPAC Name]
(2S)-1-[4-(diphenylmethyl)piperazin-1-yl]-3-[6-(1H-pyrrol-1-yl)-3H-purin-3-yl]propan-2-ol
3H-Purine-3-ethanol, α-[[4-(diphenylmethyl)-1-piperazinyl]methyl]-6-(1H-pyrrol-1-yl)-, (αS)- [ACD/Index Name]
(S)-1-(4-Benzhydryl-piperazin-1-yl)-3-(6-pyrrol-1-yl-purin-3-yl)-propan-2-ol

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

Density: 1.3±0.1 g/cm3
Boiling Point: 600.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.0±3.0 kJ/mol
Flash Point: 317.0±34.3 °C
Index of Refraction: 1.694
Molar Refractivity: 146.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 5.51
ACD/KOC (pH 5.5): 58.37
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 57.80
ACD/KOC (pH 7.4): 612.17
Polar Surface Area: 72 Å2
Polarizability: 58.2±0.5 10-24cm3
Surface Tension: 56.2±7.0 dyne/cm
Molar Volume: 382.3±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.02E-018  (Modified Grain method)
    Subcooled liquid VP: 5.35E-015 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):  12.97
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  186.36 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.42E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.016E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -22.518  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.608
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5169
   Biowin2 (Non-Linear Model)     :   0.0234
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8027  (months      )
   Biowin4 (Primary Survey Model) :   2.6988  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5076
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5625
 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):  7.13E-013 Pa (5.35E-015 mm Hg)
  Log Koa (Koawin est  ): 24.608
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.21E+006 
       Octanol/air (Koa) model:  9.95E+011 
   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 = 468.6942 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.431 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  4.953E+007
      Log Koc:  7.695 

 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 = 0.258 (BCF = 1.81)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  7.42E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.753E+021  hours   (7.305E+019 days)
    Half-Life from Model Lake : 1.912E+022  hours   (7.969E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       1.7e-009        0.526        1000       
   Water     21.3            1.44e+003    1000       
   Soil      78.6            2.88e+003    1000       
   Sediment  0.0941          1.3e+004     0          
     Persistence Time: 1.98e+003 hr




                    

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