ChemSpider 2D Image | 4-{3-[(2,4-Dichlorobenzyl)oxy]phenyl}-2-pyrimidinamine | C17H13Cl2N3O

4-{3-[(2,4-Dichlorobenzyl)oxy]phenyl}-2-pyrimidinamine

  • Molecular FormulaC17H13Cl2N3O
  • Average mass346.211 Da
  • Monoisotopic mass345.043579 Da
  • ChemSpider ID1219135

More details:

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

2-Pyrimidinamine, 4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]- [ACD/Index Name]
4-{3-[(2,4-Dichlorbenzyl)oxy]phenyl}-2-pyrimidinamin [German] [ACD/IUPAC Name]
4-{3-[(2,4-Dichlorobenzyl)oxy]phenyl}-2-pyrimidinamine [ACD/IUPAC Name]
4-{3-[(2,4-Dichlorobenzyl)oxy]phényl}-2-pyrimidinamine [French] [ACD/IUPAC Name]
4-(3-((2,4-DICHLOROBENZYL)OXY)PHENYL)-2-PYRIMIDINAMINE
4-{3-[(2,4-dichlorobenzyl)oxy]phenyl}-2-pyrimidinylamine
4-{3-[(2,4-dichlorophenyl)methoxy]phenyl}pyrimidin-2-amine
478046-35-4 [RN]
MFCD02571938 [MDL number]

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

ZINC01389987 [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: 562.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.6±3.0 kJ/mol
    Flash Point: 294.0±32.9 °C
    Index of Refraction: 1.653
    Molar Refractivity: 92.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.31
    ACD/LogD (pH 5.5): 4.83
    ACD/BCF (pH 5.5): 2769.99
    ACD/KOC (pH 5.5): 10088.12
    ACD/LogD (pH 7.4): 4.84
    ACD/BCF (pH 7.4): 2812.66
    ACD/KOC (pH 7.4): 10243.51
    Polar Surface Area: 61 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 57.9±3.0 dyne/cm
    Molar Volume: 252.1±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.01E-010  (Modified Grain method)
    Subcooled liquid VP: 7.21E-008 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):  0.6063
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25572 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.37E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.770E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -7.521  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.241
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1160
   Biowin2 (Non-Linear Model)     :   0.0037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8278  (months      )
   Biowin4 (Primary Survey Model) :   2.9863  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2497
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9345
 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):  9.61E-006 Pa (7.21E-008 mm Hg)
  Log Koa (Koawin est  ): 12.241
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.312 
       Octanol/air (Koa) model:  0.428 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.919 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.2897 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.936 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.406E+004
      Log Koc:  4.148 

 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 = 2.936 (BCF = 862.1)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  7.37E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.478E+006  hours   (6.159E+004 days)
    Half-Life from Model Lake : 1.613E+007  hours   (6.719E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.29  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       0.0313          3.87         1000       
   Water     8.37            1.44e+003    1000       
   Soil      77.9            2.88e+003    1000       
   Sediment  13.7            1.3e+004     0          
     Persistence Time: 2.63e+003 hr

    Click to predict properties on the Chemicalize site


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