ChemSpider 2D Image | Prochloraz Metabolite BTS 40348 | C11H14Cl3NO

Prochloraz Metabolite BTS 40348

  • Molecular FormulaC11H14Cl3NO
  • Average mass282.594 Da
  • Monoisotopic mass281.014099 Da
  • ChemSpider ID3067696

More details:

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

1-Propanamine, N-[2-(2,4,6-trichlorophenoxy)ethyl]- [ACD/Index Name]
266-992-4 [EINECS]
67747-01-7 [RN]
GR CG EG BO2M3 [WLN]
N-[2-(2,4,6-Trichlorophenoxy)ethyl]-1-propanamine [ACD/IUPAC Name]
N-[2-(2,4,6-Trichlorophénoxy)éthyl]-1-propanamine [French] [ACD/IUPAC Name]
N-[2-(2,4,6-Trichlorophenoxy)ethyl]propan-1-amine
N-[2-(2,4,6-Trichlorophenoxy)ethyl]propylamine [ACD/IUPAC Name]
N-[2-(2,4,6-Trichlorphenoxy)ethyl]-1-propanamin [German] [ACD/IUPAC Name]
N-[2-(2,4,6-Trichlorphenoxy)ethyl]propan-1-amin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6401835 [Beilstein] [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 361.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.7±3.0 kJ/mol
    Flash Point: 172.2±27.9 °C
    Index of Refraction: 1.535
    Molar Refractivity: 69.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.36
    ACD/LogD (pH 5.5): 1.24
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.80
    ACD/LogD (pH 7.4): 2.46
    ACD/BCF (pH 7.4): 16.25
    ACD/KOC (pH 7.4): 79.87
    Polar Surface Area: 21 Å2
    Polarizability: 27.6±0.5 10-24cm3
    Surface Tension: 38.6±3.0 dyne/cm
    Molar Volume: 224.1±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.45E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000317 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):  23.75
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.85E-008  atm-m3/mole
   Group Method:   3.15E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.533E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -5.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.033
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3515
   Biowin2 (Non-Linear Model)     :   0.0243
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9212  (months      )
   Biowin4 (Primary Survey Model) :   3.0644  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3330
   Biowin6 (MITI Non-Linear Model):   0.0365
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1819
 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):  0.0423 Pa (0.000317 mm Hg)
  Log Koa (Koawin est  ): 10.033
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.1E-005 
       Octanol/air (Koa) model:  0.00265 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00256 
       Mackay model           :  0.00565 
       Octanol/air (Koa) model:  0.175 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.9968 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.136 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0041 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6281
      Log Koc:  3.798 

 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 = 2.746 (BCF = 557.5)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3126  hours   (130.3 days)
    Half-Life from Model Lake : 3.425E+004  hours   (1427 days)

 Removal In Wastewater Treatment:
    Total removal:              54.98  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0563          2.27         1000       
   Water     11.8            1.44e+003    1000       
   Soil      77              2.88e+003    1000       
   Sediment  11.1            1.3e+004     0          
     Persistence Time: 1.83e+003 hr

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