ChemSpider 2D Image | BW-4030W92, (-)- | C11H9Cl2FN4

BW-4030W92, (-)-

  • Molecular FormulaC11H9Cl2FN4
  • Average mass287.120 Da
  • Monoisotopic mass286.018829 Da
  • ChemSpider ID8036391

More details:

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

130801-33-1 [RN]
189013-61-4 [RN]
2,4-Pyrimidinediamine, 5-(2,3-dichlorophenyl)-6-(fluoromethyl)- [ACD/Index Name]
5-(2,3-Dichlorophenyl)-6-(fluoromethyl)-2,4-pyrimidinediamine [ACD/IUPAC Name]
5-(2,3-Dichlorophényl)-6-(fluorométhyl)-2,4-pyrimidinediamine [French] [ACD/IUPAC Name]
5-(2,3-Dichlorphenyl)-6-(fluormethyl)-2,4-pyrimidindiamin [German] [ACD/IUPAC Name]
BW-4030W92, (-)-
BW-4030W92, (±)-
(5r)-bw-4030w92
[2-amino-5-(2,3-dichlorophenyl)-6-(fluoromethyl)pyrimidin-4-yl]amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

53EO6RMY8Z [DBID]
UNII:53EO6RMY8Z [DBID]
UNII:YTF75439HF [DBID]
YTF75439HF [DBID]
UNII-YTF75439HF [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: 522.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.6±3.0 kJ/mol
    Flash Point: 269.6±32.9 °C
    Index of Refraction: 1.657
    Molar Refractivity: 70.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 4
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.33
    ACD/LogD (pH 5.5): 2.42
    ACD/BCF (pH 5.5): 37.69
    ACD/KOC (pH 5.5): 427.80
    ACD/LogD (pH 7.4): 2.55
    ACD/BCF (pH 7.4): 51.29
    ACD/KOC (pH 7.4): 582.26
    Polar Surface Area: 78 Å2
    Polarizability: 27.9±0.5 10-24cm3
    Surface Tension: 62.7±3.0 dyne/cm
    Molar Volume: 191.4±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.53E-008  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  106.1
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.155 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 :   1.20E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.257E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -8.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.809
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2215
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8816  (months      )
   Biowin4 (Primary Survey Model) :   2.8860  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4588
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8177
 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):  0.000195 Pa (1.46E-006 mm Hg)
  Log Koa (Koawin est  ): 10.809
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0154 
       Octanol/air (Koa) model:  0.0158 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.358 
       Mackay model           :  0.552 
       Octanol/air (Koa) model:  0.558 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0878 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.455 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2647
      Log Koc:  3.423 

 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 = 1.228 (BCF = 16.9)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.267E+006  hours   (3.445E+005 days)
    Half-Life from Model Lake : 9.019E+007  hours   (3.758E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       0.00117         1.28         1000       
   Water     14.8            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  0.127           1.3e+004     0          
     Persistence Time: 2.32e+003 hr

    Click to predict properties on the Chemicalize site


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