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Search term: MF = 'C_{18}H_{16}BrN_{3}O'
ChemSpider 2D Image | ethanol, 2-[[2-(4-bromophenyl)-6-phenyl-4-pyrimidinyl]amino]- | C18H16BrN3O

ethanol, 2-[[2-(4-bromophenyl)-6-phenyl-4-pyrimidinyl]amino]-

  • Molecular FormulaC18H16BrN3O
  • Average mass370.243 Da
  • Monoisotopic mass369.047668 Da
  • ChemSpider ID1620773

More details:

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

ethanol, 2-[[2-(4-bromophenyl)-6-phenyl-4-pyrimidinyl]amino]-
2-[2-(4-Bromo-phenyl)-6-phenyl-pyrimidin-4-ylamino]-ethanol
2-{[2-(4-bromophenyl)-6-phenyl-4-pyrimidinyl]amino}ethanol
2-{[2-(4-bromophenyl)-6-phenylpyrimidin-4-yl]amino}ethan-1-ol
2-{[2-(4-bromophenyl)-6-phenylpyrimidin-4-yl]amino}ethanol

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

BIM-0018773.P001 [DBID]
CBMicro_018639 [DBID]
ChemDiv2_004801 [DBID]
ZINC02761140 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 485.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.1±3.0 kJ/mol
Flash Point: 247.4±28.7 °C
Index of Refraction: 1.665
Molar Refractivity: 95.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 1012.05
ACD/KOC (pH 5.5): 4777.52
ACD/LogD (pH 7.4): 4.32
ACD/BCF (pH 7.4): 1127.59
ACD/KOC (pH 7.4): 5322.90
Polar Surface Area: 58 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 58.5±3.0 dyne/cm
Molar Volume: 256.1±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.45E-013  (Modified Grain method)
    Subcooled liquid VP: 7.53E-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):  12.43
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  578.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.528E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -13.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.987
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5140
   Biowin2 (Non-Linear Model)     :   0.0513
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2920  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1860  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0381
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0069
 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):  1E-008 Pa (7.53E-011 mm Hg)
  Log Koa (Koawin est  ): 16.987
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  299 
       Octanol/air (Koa) model:  2.38E+004 
   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 =  30.3920 E-12 cm3/molecule-sec
      Half-Life =     0.352 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.223 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    :  1676
      Log Koc:  3.224 

 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 = 0.971 (BCF = 9.363)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.367E+012  hours   (1.819E+011 days)
    Half-Life from Model Lake : 4.764E+013  hours   (1.985E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       3.35e-005       8.45         1000       
   Water     12.8            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.298           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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