ChemSpider 2D Image | 2,4-diamino-5-(3-bromo-4,5-dimethoxybenzyl)pyrimidine | C13H15BrN4O2

2,4-diamino-5-(3-bromo-4,5-dimethoxybenzyl)pyrimidine

  • Molecular FormulaC13H15BrN4O2
  • Average mass339.188 Da
  • Monoisotopic mass338.037842 Da
  • ChemSpider ID2277537

More details:

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

16285-82-8 [RN]
2,4-diamino-5-(3-bromo-4,5-dimethoxybenzyl)pyrimidine
2,4-Pyrimidinediamine, 5-[(3-bromo-4,5-dimethoxyphenyl)methyl]- [ACD/Index Name]
5-((3-BROMO-4,5-DIMETHOXYPHENYL)METHYL)-2,4-PYRIMIDINEDIAMINE
5-(3-Brom-4,5-dimethoxybenzyl)-2,4-pyrimidindiamin [German] [ACD/IUPAC Name]
5-(3-Bromo-4,5-dimethoxybenzyl)-2,4-pyrimidinediamine [ACD/IUPAC Name]
5-(3-Bromo-4,5-diméthoxybenzyl)-2,4-pyrimidinediamine [French] [ACD/IUPAC Name]
5-(3-bromo-4,5-dimethoxybenzyl)pyrimidine-2,4-diamine
[2-amino-5-(3-bromo-4,5-dimethoxy-benzyl)pyrimidin-4-yl]amine
1346600-27-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

VS20D6Q9V2 [DBID]
AIDS208173 [DBID]
AIDS-208173 [DBID]
UNII:VS20D6Q9V2 [DBID]
UNII-VS20D6Q9V2 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 541.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.0±3.0 kJ/mol
    Flash Point: 281.5±32.9 °C
    Index of Refraction: 1.646
    Molar Refractivity: 81.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.78
    ACD/LogD (pH 5.5): 0.65
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 12.96
    ACD/LogD (pH 7.4): 1.90
    ACD/BCF (pH 7.4): 15.46
    ACD/KOC (pH 7.4): 229.46
    Polar Surface Area: 96 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 59.5±3.0 dyne/cm
    Molar Volume: 224.0±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) =  1.75
    Log Kow (Exper. database match) =  2.23
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.04E-009  (Modified Grain method)
    Subcooled liquid VP: 3.43E-007 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):  89.68
       log Kow used: 2.23 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.105 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-meta)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.006E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (exp database)
  Log Kaw used:  -11.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3267
   Biowin2 (Non-Linear Model)     :   0.0974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8526  (months      )
   Biowin4 (Primary Survey Model) :   3.0738  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0853
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0693
 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):  4.57E-005 Pa (3.43E-007 mm Hg)
  Log Koa (Koawin est  ): 13.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0656 
       Octanol/air (Koa) model:  6.34 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.703 
       Mackay model           :  0.84 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.2237 E-12 cm3/molecule-sec
      Half-Life =     0.322 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.863 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.772 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  468.4
      Log Koc:  2.671 

 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 = 1.017 (BCF = 10.4)
       log Kow used: 2.23 (expkow database)

 Volatilization from Water:
    Henry LC:  1.61E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.697E+009  hours   (2.791E+008 days)
    Half-Life from Model Lake : 7.306E+010  hours   (3.044E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       4.46e-006       7.73         1000       
   Water     18.6            1.44e+003    1000       
   Soil      81.3            2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 2.12e+003 hr

    Click to predict properties on the Chemicalize site


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