InChI=1/C15H15BrN4O3/c1-18-13-12(14(21)19(2)15(18)22)20(9-17-13)7-8-23-11-5-3-10(16)4-6-11/h3-6,9H,7-8H2,1-2H3

Inherent Properties, Identifiers and References

ChemSpider ID:	3994582
Empirical Formula:	C₁₅H₁₅BrN₄O₃
Molecular Weight:	379.2086
Nominal Mass:	378 Da
Average Mass:	379.2086 Da
Monoisotopic Mass:	378.032745 Da

Systematic Name:

7-[2-(4-bromophenoxy)ethyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

SMILES:

Brc3ccc(OCCn1c2c(nc1)N(C(=O)N(C2=O)C)C)cc3 Copy

InChI:

InChI=1/C15H15BrN4O3/c1-18-13-12(14(21)19(2)15(18)22)20(9-17-13)7-8-23-11-5-3-10(16)4-6-11/h3-6,9H,7-8H2,1-2H3 Copy

InChIKey:

XGCYDUIRQQTOBD-UHFFFAOYAN

Std. InChI:

InChI=1S/C15H15BrN4O3/c1-18-13-12(14(21)19(2)15(18)22)20(9-17-13)7-8-23-11-5-3-10(16)4-6-11/h3-6,9H,7-8H2,1-2H3 Copy

Std. InChIKey:

XGCYDUIRQQTOBD-UHFFFAOYSA-N

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Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	2.82	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.82	ACD/LogD (pH 7.4):	2.82
ACD/BCF (pH 5.5):	81.6	ACD/BCF (pH 7.4):	81.6
ACD/KOC (pH 5.5):	812.8	ACD/KOC (pH 7.4):	812.81
#H bond acceptors:	7	#H bond donors:	0
#Freely Rotating Bonds:	4	Polar Surface Area:	67.67 Å²
Index of Refraction:	1.674	Molar Refractivity:	89.22 cm³
Molar Volume:	237.5 cm³	Polarizability:	35.37 10^-24cm³
Surface Tension:	56.1 dyne/cm	Density:	1.59 g/cm³
Flash Point:	306.2 °C	Enthalpy of Vaporization:	87.12 kJ/mol
Boiling Point:	582.8 °C at 760 mmHg	Vapour Pressure:	1.43E-13 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-012  (Modified Grain method)
    Subcooled liquid VP: 4.61E-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):  17.42
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3056 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.19E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.442E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -11.475  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5886
   Biowin2 (Non-Linear Model)     :   0.1412
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1670  (months      )
   Biowin4 (Primary Survey Model) :   3.2242  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0867
   Biowin6 (MITI Non-Linear Model):   0.0163
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4298
 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):  6.15E-008 Pa (4.61E-010 mm Hg)
  Log Koa (Koawin est  ): 14.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  48.8 
       Octanol/air (Koa) model:  44.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.7227 E-12 cm3/molecule-sec
      Half-Life =     0.299 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.593 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    :  51.19
      Log Koc:  1.709 

 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 = 1.440 (BCF = 27.53)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  8.19E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.392E+010  hours   (5.8E+008 days)
    Half-Life from Model Lake : 1.519E+011  hours   (6.328E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       0.00136         7.19         1000       
   Water     12              1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  0.183           1.3e+004     0          
     Persistence Time: 2.56e+003 hr

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