ChemSpider 2D Image | 4-(4-Bromophenyl)-6-(2-thienyl)-2-pyrimidinamine | C14H10BrN3S

4-(4-Bromophenyl)-6-(2-thienyl)-2-pyrimidinamine

  • Molecular FormulaC14H10BrN3S
  • Average mass332.218 Da
  • Monoisotopic mass330.977875 Da
  • ChemSpider ID9419487

More details:

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

2-Pyrimidinamine, 4-(4-bromophenyl)-6-(2-thienyl)- [ACD/Index Name]
4-(4-Bromophenyl)-6-(2-thienyl)-2-pyrimidinamine [ACD/IUPAC Name]
4-(4-Bromophényl)-6-(2-thiényl)-2-pyrimidinamine [French] [ACD/IUPAC Name]
4-(4-Bromphenyl)-6-(2-thienyl)-2-pyrimidinamin [German] [ACD/IUPAC Name]
4-(4-bromophenyl)-6-(thiophen-2-yl)pyrimidin-2-amine
4-(4-bromophenyl)-6-thiophen-2-ylpyrimidin-2-amine
860480-67-7 [RN]
atoms 19 bonds 21
MFCD21335626

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 538.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.6±3.0 kJ/mol
    Flash Point: 279.4±32.9 °C
    Index of Refraction: 1.690
    Molar Refractivity: 81.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.59
    ACD/LogD (pH 5.5): 3.98
    ACD/BCF (pH 5.5): 626.27
    ACD/KOC (pH 5.5): 3494.65
    ACD/LogD (pH 7.4): 3.98
    ACD/BCF (pH 7.4): 626.87
    ACD/KOC (pH 7.4): 3497.99
    Polar Surface Area: 80 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 62.1±3.0 dyne/cm
    Molar Volume: 214.4±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-009  (Modified Grain method)
    Subcooled liquid VP: 1.32E-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):  2.41
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.494 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.67E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.428E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -6.719  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.839
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2453
   Biowin2 (Non-Linear Model)     :   0.0050
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1941  (months      )
   Biowin4 (Primary Survey Model) :   3.1065  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2014
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2052
 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):  1.76E-005 Pa (1.32E-007 mm Hg)
  Log Koa (Koawin est  ): 10.839
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.17 
       Octanol/air (Koa) model:  0.0169 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.86 
       Mackay model           :  0.932 
       Octanol/air (Koa) model:  0.575 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.7618 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.805 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.896 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6082
      Log Koc:  3.784 

 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 = 2.471 (BCF = 295.7)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  4.67E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.285E+005  hours   (9521 days)
    Half-Life from Model Lake : 2.493E+006  hours   (1.039E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       0.072           5.61         1000       
   Water     10.7            1.44e+003    1000       
   Soil      84.9            2.88e+003    1000       
   Sediment  4.29            1.3e+004     0          
     Persistence Time: 2.16e+003 hr

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