ChemSpider 2D Image | 9-(4-HYDROXYBUTYL)-N2-PHENYLGUANINE | C15H17N5O2

9-(4-HYDROXYBUTYL)-N2-PHENYLGUANINE

  • Molecular FormulaC15H17N5O2
  • Average mass299.328 Da
  • Monoisotopic mass299.138214 Da
  • ChemSpider ID395019

More details:

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

161363-19-5 [RN]
2-Anilino-9-(4-hydroxybutyl)-1,9-dihydro-6H-purin-6-on [German] [ACD/IUPAC Name]
2-Anilino-9-(4-hydroxybutyl)-1,9-dihydro-6H-purin-6-one [ACD/IUPAC Name]
2-Anilino-9-(4-hydroxybutyl)-1,9-dihydro-6H-purin-6-one [French] [ACD/IUPAC Name]
6H-Purin-6-one, 3,9-dihydro-9-(4-hydroxybutyl)-2-(phenylamino)- [ACD/Index Name]
9-(4-Hydroxybutyl)-2-(phenylamino)-1H-purin-6(9H)-one
9-(4-HYDROXYBUTYL)-N2-PHENYLGUANINE
9-(4-Hydroxybuthyl)-N2-Phenylguanine
9-(4-hydroxybutyl)-2-(phenylamino)-6,9-dihydro-1H-purin-6-one
BEK
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS195542 [DBID]
AIDS-195542 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 581.9±56.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.5±3.0 kJ/mol
Flash Point: 305.7±31.8 °C
Index of Refraction: 1.696
Molar Refractivity: 81.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.58
ACD/LogD (pH 5.5): 0.67
ACD/BCF (pH 5.5): 1.90
ACD/KOC (pH 5.5): 55.03
ACD/LogD (pH 7.4): 0.67
ACD/BCF (pH 7.4): 1.90
ACD/KOC (pH 7.4): 55.05
Polar Surface Area: 92 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 60.6±7.0 dyne/cm
Molar Volume: 212.8±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) =  -0.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.63E-015  (Modified Grain method)
    Subcooled liquid VP: 9.4E-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):  6.091e+004
       log Kow used: -0.81 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.60E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.347E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.81  (KowWin est)
  Log Kaw used:  -16.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.644
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6581
   Biowin2 (Non-Linear Model)     :   0.4423
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5847  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4418  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0763
   Biowin6 (MITI Non-Linear Model):   0.0155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5755
 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):  1.25E-010 Pa (9.4E-013 mm Hg)
  Log Koa (Koawin est  ): 15.644
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.39E+004 
       Octanol/air (Koa) model:  1.08E+003 
   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 = 151.6967 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.846 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  1242
      Log Koc:  3.094 

 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: -0.81 (estimated)

 Volatilization from Water:
    Henry LC:  8.6E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.178E+015  hours   (4.908E+013 days)
    Half-Life from Model Lake : 1.285E+016  hours   (5.354E+014 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       1.89e-005       1.67         1000       
   Water     46.4            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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