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Search term: MF = 'C_{10}H_{8}Cl_{2}N_{4}O'
ChemSpider 2D Image | 6-(2,4-Dichlorophenoxy)-2,4-pyrimidinediamine | C10H8Cl2N4O

6-(2,4-Dichlorophenoxy)-2,4-pyrimidinediamine

  • Molecular FormulaC10H8Cl2N4O
  • Average mass271.103 Da
  • Monoisotopic mass270.007507 Da
  • ChemSpider ID716465

More details:

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

2,4-Pyrimidinediamine, 6-(2,4-dichlorophenoxy)- [ACD/Index Name]
6-(2,4-Dichlorophenoxy)-2,4-pyrimidinediamine [ACD/IUPAC Name]
6-(2,4-Dichlorophénoxy)-2,4-pyrimidinediamine [French] [ACD/IUPAC Name]
6-(2,4-Dichlorophenoxy)pyrimidine-2,4-diamine
6-(2,4-Dichlorphenoxy)-2,4-pyrimidindiamin [German] [ACD/IUPAC Name]
[2-amino-6-(2,4-dichlorophenoxy)pyrimidin-4-yl]amine
16317-65-0 [RN]
2-amino-6-(2,4-dichlorophenoxy)pyrimidin-4-ylamine
AC1LGENS
AGN-PC-0JWJI8
More...

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

AN-829/25073013 [DBID]
ZINC00336203 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 484.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.0±3.0 kJ/mol
    Flash Point: 246.9±31.5 °C
    Index of Refraction: 1.694
    Molar Refractivity: 67.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.96
    ACD/LogD (pH 5.5): 2.44
    ACD/BCF (pH 5.5): 41.26
    ACD/KOC (pH 5.5): 490.82
    ACD/LogD (pH 7.4): 2.46
    ACD/BCF (pH 7.4): 43.65
    ACD/KOC (pH 7.4): 519.30
    Polar Surface Area: 87 Å2
    Polarizability: 26.6±0.5 10-24cm3
    Surface Tension: 72.3±3.0 dyne/cm
    Molar Volume: 174.9±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.76E-008  (Modified Grain method)
    Subcooled liquid VP: 3.36E-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):  1003
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  453.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-meta)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.471E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -8.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.706
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0820
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8588  (months      )
   Biowin4 (Primary Survey Model) :   2.9863  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1693
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7278
 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):  0.000448 Pa (3.36E-006 mm Hg)
  Log Koa (Koawin est  ): 9.706
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0067 
       Octanol/air (Koa) model:  0.00125 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.195 
       Mackay model           :  0.349 
       Octanol/air (Koa) model:  0.0907 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.272 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  326.8
      Log Koc:  2.514 

 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 = 0.431 (BCF = 2.696)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.789E+006  hours   (2.829E+005 days)
    Half-Life from Model Lake : 7.406E+007  hours   (3.086E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.00168         1.28         1000       
   Water     35.4            1.44e+003    1000       
   Soil      64.5            2.88e+003    1000       
   Sediment  0.0895          1.3e+004     0          
     Persistence Time: 1.45e+003 hr

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