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Search term: MF = 'C_{9}H_{12}BrN_{3}O'
ChemSpider 2D Image | 1-(5-Bromo-2-pyrimidinyl)-4-piperidinol | C9H12BrN3O

1-(5-Bromo-2-pyrimidinyl)-4-piperidinol

  • Molecular FormulaC9H12BrN3O
  • Average mass258.115 Da
  • Monoisotopic mass257.016357 Da
  • ChemSpider ID3831041

More details:

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

1-(5-Brom-2-pyrimidinyl)-4-piperidinol [German] [ACD/IUPAC Name]
1-(5-Bromo-2-pyrimidinyl)-4-piperidinol [ACD/IUPAC Name]
1-(5-Bromo-2-pyrimidinyl)-4-pipéridinol [French] [ACD/IUPAC Name]
1-(5-Bromopyrimidin-2-yl)-4-piperidinol
1-(5-Bromopyrimidin-2-yl)piperidin-4-ol
4-Piperidinol, 1-(5-bromo-2-pyrimidinyl)- [ACD/Index Name]
887425-47-0 [RN]
(5-Bromo-pyridin-3-ylmethyl)-methyl-amine
[887425-47-0] [RN]
4-Piperidinol,1-(5-bromo-2-pyrimidinyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 418.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 70.9±3.0 kJ/mol
    Flash Point: 206.9±31.5 °C
    Index of Refraction: 1.618
    Molar Refractivity: 56.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.62
    ACD/LogD (pH 5.5): 1.34
    ACD/BCF (pH 5.5): 6.09
    ACD/KOC (pH 5.5): 126.38
    ACD/LogD (pH 7.4): 1.34
    ACD/BCF (pH 7.4): 6.15
    ACD/KOC (pH 7.4): 127.69
    Polar Surface Area: 49 Å2
    Polarizability: 22.4±0.5 10-24cm3
    Surface Tension: 64.9±3.0 dyne/cm
    Molar Volume: 161.3±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.68E-007  (Modified Grain method)
    Subcooled liquid VP: 7.52E-006 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):  772.7
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6229e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.936E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -6.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.686
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4678
   Biowin2 (Non-Linear Model)     :   0.0311
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3979  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1633  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2951
   Biowin6 (MITI Non-Linear Model):   0.0995
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7375
 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):  0.001 Pa (7.52E-006 mm Hg)
  Log Koa (Koawin est  ): 8.686
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00299 
       Octanol/air (Koa) model:  0.000119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0975 
       Mackay model           :  0.193 
       Octanol/air (Koa) model:  0.00944 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.8440 E-12 cm3/molecule-sec
      Half-Life =     0.307 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.684 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.145 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.599 (BCF = 3.972)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.808E+005  hours   (1.587E+004 days)
    Half-Life from Model Lake : 4.155E+006  hours   (1.731E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.0279          7.37         1000       
   Water     29.6            900          1000       
   Soil      70.3            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.21e+003 hr

    Click to predict properties on the Chemicalize site


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