ChemSpider 2D Image | 3-({2-[(4-{[6-(Cyclohexylmethoxy)-7H-purin-2-yl]amino}phenyl)sulfonyl]ethyl}amino)-1-propanol | C23H32N6O4S

3-({2-[(4-{[6-(Cyclohexylmethoxy)-7H-purin-2-yl]amino}phenyl)sulfonyl]ethyl}amino)-1-propanol

  • Molecular FormulaC23H32N6O4S
  • Average mass488.603 Da
  • Monoisotopic mass488.220581 Da
  • ChemSpider ID5254654

More details:

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

1-Propanol, 3-[[2-[[4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenyl]sulfonyl]ethyl]amino]- [ACD/Index Name]
3-({2-[(4-{[6-(Cyclohexylmethoxy)-7H-purin-2-yl]amino}phenyl)sulfonyl]ethyl}amino)-1-propanol [ACD/IUPAC Name]
3-({2-[(4-{[6-(Cyclohexylmethoxy)-7H-purin-2-yl]amino}phenyl)sulfonyl]ethyl}amino)-1-propanol [German] [ACD/IUPAC Name]
3-({2-[(4-{[6-(Cyclohexylméthoxy)-7H-purin-2-yl]amino}phényl)sulfonyl]éthyl}amino)-1-propanol [French] [ACD/IUPAC Name]
3-({2-[(4-{[6-(CYCLOHEXYLMETHOXY)-9H-PURIN-2-YL]AMINO}PHENYL)SULFONYL]ETHYL}AMINO)PROPAN-1-OL
3-({2-[(4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benzene)sulfonyl]ethyl}amino)propan-1-ol
3-{[2-(4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benzenesulfonyl)ethyl]amino}propan-1-ol
NU5

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 824.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 125.5±3.0 kJ/mol
Flash Point: 452.1±37.1 °C
Index of Refraction: 1.619
Molar Refractivity: 129.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 1.62
ACD/LogD (pH 5.5): -0.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.18
ACD/BCF (pH 7.4): 3.02
ACD/KOC (pH 7.4): 46.15
Polar Surface Area: 151 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 66.1±3.0 dyne/cm
Molar Volume: 368.2±3.0 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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  754.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  331.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.49E-022  (Modified Grain method)
    Subcooled liquid VP: 1.62E-018 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):  112.6
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3753 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.00E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.135E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -19.485  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.695
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7257
   Biowin2 (Non-Linear Model)     :   0.2042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1107  (months      )
   Biowin4 (Primary Survey Model) :   3.2843  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0608
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1645
 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):  2.16E-016 Pa (1.62E-018 mm Hg)
  Log Koa (Koawin est  ): 21.695
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39E+010 
       Octanol/air (Koa) model:  1.22E+009 
   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 = 354.5812 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.719 Min
   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    :  2041
      Log Koc:  3.310 

 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 = 0.349 (BCF = 2.233)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  8E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.618E+018  hours   (6.741E+016 days)
    Half-Life from Model Lake : 1.765E+019  hours   (7.353E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       0.00616         0.724        1000       
   Water     20.4            1.44e+003    1000       
   Soil      79.5            2.88e+003    1000       
   Sediment  0.107           1.3e+004     0          
     Persistence Time: 1.81e+003 hr

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