ChemSpider 2D Image | 4-butylphenylguanine | C15H17N5O

4-butylphenylguanine

  • Molecular FormulaC15H17N5O
  • Average mass283.328 Da
  • Monoisotopic mass283.143311 Da
  • ChemSpider ID89718

More details:

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

2-Amino-9-(4-butylphenyl)-3,9-dihydro-6H-purin-6-on [German] [ACD/IUPAC Name]
2-Amino-9-(4-butylphenyl)-3,9-dihydro-6H-purin-6-one [ACD/IUPAC Name]
2-Amino-9-(4-butylphényl)-3,9-dihydro-6H-purin-6-one [French] [ACD/IUPAC Name]
4-butylphenylguanine
6H-Purin-6-one, 2-amino-9-(4-butylphenyl)-3,9-dihydro- [ACD/Index Name]
21318-90-1 [RN]
21857-93-2 [RN]
6H-Purin-6-one, 2-amino-9-(4-butylphenyl)-1,9-dihydro-
N(2)-(p-n-Butylphenyl)guanine
R2Z4QK891O
More...

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

NSC 210362 [DBID]
NSC210362 [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: 521.1±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.4±3.0 kJ/mol
Flash Point: 269.0±30.7 °C
Index of Refraction: 1.698
Molar Refractivity: 79.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 70.40
ACD/KOC (pH 5.5): 731.24
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 70.42
ACD/KOC (pH 7.4): 731.48
Polar Surface Area: 85 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 57.0±7.0 dyne/cm
Molar Volume: 206.7±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.63E-013  (Modified Grain method)
    Subcooled liquid VP: 1.19E-010 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):  291
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14869 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 :   2.46E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.651E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -16.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5420
   Biowin2 (Non-Linear Model)     :   0.3773
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6616  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5311  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2038
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3860
 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):  1.59E-008 Pa (1.19E-010 mm Hg)
  Log Koa (Koawin est  ): 19.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  189 
       Octanol/air (Koa) model:  2.56E+006 
   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 =  82.7702 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.551 Hrs
   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    :  1.12E+004
      Log Koc:  4.049 

 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 = 0.852 (BCF = 7.117)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.006E+015  hours   (1.669E+014 days)
    Half-Life from Model Lake :  4.37E+016  hours   (1.821E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       3.05e-008       3.1          1000       
   Water     22.7            900          1000       
   Soil      77.2            1.8e+003     1000       
   Sediment  0.0896          8.1e+003     0          
     Persistence Time: 1.43e+003 hr

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