ChemSpider 2D Image | propaquizafop | C22H22ClN3O5

propaquizafop

  • Molecular FormulaC22H22ClN3O5
  • Average mass443.880 Da
  • Monoisotopic mass443.124786 Da
  • ChemSpider ID16736385
  • defined stereocentres - 1 of 1 defined stereocentres


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(2R)-2-{4-[(6-Chloro-2-quinoxalinyl)oxy]phénoxy}propanoate de 2-[(isopropylidéneamino)oxy]éthyle
(2R)-2-{4-[(6-Chloro-2-quinoxalinyl)oxy]phénoxy}propanoate de 2-[(isopropylidèneamino)oxy]éthyle [French] [ACD/IUPAC Name]
(R)-2-[[(1-Methylethylidene)amino]oxy]ethyl 2-[4-[(6-chloro-2-quinoxalinyl)oxy]phenoxy]propanoate
111479-05-1 [RN]
2-[(2-Propanylidenamino)oxy]ethyl-(2R)-2-{4-[(6-chlor-2-chinoxalinyl)oxy]phenoxy}propanoat
2-[(Isopropylidenamino)oxy]ethyl-(2R)-2-{4-[(6-chlor-2-chinoxalinyl)oxy]phenoxy}propanoat [German] [ACD/IUPAC Name]
2-[(Isopropylideneamino)oxy]ethyl (2R)-2-{4-[(6-chloro-2-quinoxalinyl)oxy]phenoxy}propanoate [ACD/IUPAC Name]
2-[(Isopropylideneamino)oxy]ethyl (2R)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate
2-[(Propan-2-ylidenamino)oxy]ethyl-(2R)-2-{4-[(6-chlorchinoxalin-2-yl)oxy]phenoxy}propanoat
2-[(propan-2-ylideneamino)oxy]ethyl (2R)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate
More...

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

46007_RIEDEL [DBID]
  • Miscellaneous

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 582.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.1±3.0 kJ/mol
Flash Point: 306.2±32.9 °C
Index of Refraction: 1.587
Molar Refractivity: 115.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.24
ACD/LogD (pH 5.5): 4.66
ACD/BCF (pH 5.5): 2041.16
ACD/KOC (pH 5.5): 8143.41
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 2041.16
ACD/KOC (pH 7.4): 8143.41
Polar Surface Area: 92 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 43.7±7.0 dyne/cm
Molar Volume: 345.0±7.0 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) =  4.59
    Log Kow (Exper. database match) =  4.60
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-009  (Modified Grain method)
    MP  (exp database):  66.3 deg C
    VP  (exp database):  3.30E-12 mm Hg at 25 deg C
    Subcooled liquid VP: 8.45E-012 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.192
       log Kow used: 4.60 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.63 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.057285 mg/L
    Wat Sol (Exper. database match) =  0.63
       Exper. Ref:  TOMLIN,C (1994)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-012  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 3.06E-12  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.989E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (exp database)
  Log Kaw used:  -9.903  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  14.503
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7918
   Biowin2 (Non-Linear Model)     :   0.9632
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0356  (months      )
   Biowin4 (Primary Survey Model) :   3.4252  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2471
   Biowin6 (MITI Non-Linear Model):   0.0256
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1543
 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):  1.13E-009 Pa (8.45E-012 mm Hg)
  Log Koa (Koawin est  ): 14.503
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.66E+003 
       Octanol/air (Koa) model:  78.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.1592 E-12 cm3/molecule-sec
      Half-Life =     0.367 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.402 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.701E+004
      Log Koc:  4.987 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.606E-001  L/mol-sec
  Kb Half-Life at pH 8:      30.788  days   
  Kb Half-Life at pH 7:     307.880  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.842 (BCF = 695)
       log Kow used: 4.60 (expkow database)

 Volatilization from Water:
    Henry LC:  3.06E-012 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 4.031E+008  hours   (1.68E+007 days)
    Half-Life from Model Lake : 4.398E+009  hours   (1.832E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       8.47e-005       8.8          1000       
   Water     7.44            1.44e+003    1000       
   Soil      83.3            2.88e+003    1000       
   Sediment  9.26            1.3e+004     0          
     Persistence Time: 3.15e+003 hr




                    

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