ChemSpider 2D Image | 2-[5-(2-Bromophenyl)-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide | C16H15BrN4O3

2-[5-(2-Bromophenyl)-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide

  • Molecular FormulaC16H15BrN4O3
  • Average mass391.219 Da
  • Monoisotopic mass390.032745 Da
  • ChemSpider ID4463799

More details:

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

2-[5-(2-Bromophenyl)-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide [ACD/IUPAC Name]
2-[5-(2-Bromophényl)-1,3-diméthyl-2,4-dioxo-1,2,3,4-tétrahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl]acétamide [French] [ACD/IUPAC Name]
2-[5-(2-Bromphenyl)-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamid [German] [ACD/IUPAC Name]
6H-Pyrrolo[3,4-d]pyrimidine-6-acetamide, 5-(2-bromophenyl)-1,2,3,4-tetrahydro-1,3-dimethyl-2,4-dioxo- [ACD/Index Name]
2-[5-(2-Bromo-phenyl)-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrrolo[3,4-d]pyrimidin-6-yl]-acetamide
2-[5-(2-bromophenyl)-1,3-dimethyl-2,4-dioxo-1,3-dihydropyrrolo[3,4-d]pyrimidin-6-yl]acetamide

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

A4012/0171077 [DBID]
ZINC04770478 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 603.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.7±3.0 kJ/mol
Flash Point: 318.5±34.3 °C
Index of Refraction: 1.708
Molar Refractivity: 92.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.34
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 9.15
ACD/KOC (pH 5.5): 169.71
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 9.15
ACD/KOC (pH 7.4): 169.71
Polar Surface Area: 89 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 61.7±7.0 dyne/cm
Molar Volume: 236.4±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) =  0.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-013  (Modified Grain method)
    Subcooled liquid VP: 6.05E-011 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):  794.6
       log Kow used: 0.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1155.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.60E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.033E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.74  (KowWin est)
  Log Kaw used:  -17.832  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.572
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6606
   Biowin2 (Non-Linear Model)     :   0.1754
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1422  (months      )
   Biowin4 (Primary Survey Model) :   3.3338  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0700
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3421
 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):  8.07E-009 Pa (6.05E-011 mm Hg)
  Log Koa (Koawin est  ): 18.572
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  372 
       Octanol/air (Koa) model:  9.16E+005 
   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 =   5.7866 E-12 cm3/molecule-sec
      Half-Life =     1.848 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.181 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    :  1008
      Log Koc:  3.003 

 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: 0.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.6E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.221E+016  hours   (1.342E+015 days)
    Half-Life from Model Lake : 3.514E+017  hours   (1.464E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.05e-008       44.4         1000       
   Water     45.8            1.44e+003    1000       
   Soil      54.1            2.88e+003    1000       
   Sediment  0.0939          1.3e+004     0          
     Persistence Time: 1.24e+003 hr

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