ChemSpider 2D Image | 6-(2,6-Dibromophenyl)pyrido[2,3-d]pyrimidine-2,7-diamine | C13H9Br2N5

6-(2,6-Dibromophenyl)pyrido[2,3-d]pyrimidine-2,7-diamine

  • Molecular FormulaC13H9Br2N5
  • Average mass395.052 Da
  • Monoisotopic mass392.922455 Da
  • ChemSpider ID4485287

More details:

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

179343-23-8 [RN]
6-(2,6-Dibromophenyl)pyrido[2,3-d]pyrimidine-2,7-diamine [ACD/IUPAC Name]
6-(2,6-Dibromophényl)pyrido[2,3-d]pyrimidine-2,7-diamine [French] [ACD/IUPAC Name]
6-(2,6-Dibromphenyl)pyrido[2,3-d]pyrimidin-2,7-diamin [German] [ACD/IUPAC Name]
Pyrido[2,3-d]pyrimidine-2,7-diamine, 6-(2,6-dibromophenyl)- [ACD/Index Name]
[179343-23-8] [RN]
3-(1-Piperidinylmethyl)phenol [ACD/IUPAC Name]
3-(1-piperidylmethyl)phenol;3-(Piperidin-1-ylmethyl)phenol
6-(2,6-Dibromophenyl)pyrido-[2,3-d]pyrimidine-2,7-diamine
6-(2,6-Dibromo-phenyl)-pyrido[2,3-d]pyrimidine-2,7-diamine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.9±0.1 g/cm3
    Boiling Point: 547.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.7±3.0 kJ/mol
    Flash Point: 285.2±32.9 °C
    Index of Refraction: 1.788
    Molar Refractivity: 86.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.50
    ACD/LogD (pH 5.5): 2.72
    ACD/BCF (pH 5.5): 68.53
    ACD/KOC (pH 5.5): 715.34
    ACD/LogD (pH 7.4): 2.72
    ACD/BCF (pH 7.4): 69.22
    ACD/KOC (pH 7.4): 722.47
    Polar Surface Area: 91 Å2
    Polarizability: 34.4±0.5 10-24cm3
    Surface Tension: 82.7±3.0 dyne/cm
    Molar Volume: 205.4±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.43E-011  (Modified Grain method)
    Subcooled liquid VP: 9.32E-009 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):  5.009
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.511 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.711E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -13.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1287
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7842  (months      )
   Biowin4 (Primary Survey Model) :   2.7540  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4039
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1967
 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):  1.24E-006 Pa (9.32E-009 mm Hg)
  Log Koa (Koawin est  ): 16.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.41 
       Octanol/air (Koa) model:  5.96E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.6180 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.267 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.507E+004
      Log Koc:  4.741 

 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 = 1.840 (BCF = 69.16)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.79E+011  hours   (2.412E+010 days)
    Half-Life from Model Lake : 6.316E+012  hours   (2.632E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       1.38e-006       4.53         1000       
   Water     9.64            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.502           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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