ChemSpider 2D Image | IRX-5183 | C22H22ClF2NO4

IRX-5183

  • Molecular FormulaC22H22ClF2NO4
  • Average mass437.864 Da
  • Monoisotopic mass437.120544 Da
  • ChemSpider ID8043449

More details:






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

367273-07-2 [RN]
4-{[(4-Chlor-3-hydroxy-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-2-naphthalinyl)carbonyl]amino}-2,6-difluorbenzoesäure [German] [ACD/IUPAC Name]
4-{[(4-Chloro-3-hydroxy-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-2-naphthalenyl)carbonyl]amino}-2,6-difluorobenzoic acid [ACD/IUPAC Name]
4-{[(4-chloro-3-hydroxy-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}-2,6-difluorobenzoic acid
Acide 4-{[(4-chloro-3-hydroxy-5,5,8,8-tétraméthyl-5,6,7,8-tétrahydro-2-naphtalényl)carbonyl]amino}-2,6-difluorobenzoïque [French] [ACD/IUPAC Name]
AGN 195183
Benzoic acid, 4-[[(4-chloro-5,6,7,8-tetrahydro-3-hydroxy-5,5,8,8-tetramethyl-2-naphthalenyl)carbonyl]amino]-2,6-difluoro- [ACD/Index Name]
IRX-5183
RC87L028HU
4-(4-chloro-3-hydroxy-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalene-2-amido)-2,6-difluorobenzoic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 500.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.0±3.0 kJ/mol
Flash Point: 256.7±30.1 °C
Index of Refraction: 1.596
Molar Refractivity: 110.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 9.02
ACD/LogD (pH 5.5): 4.55
ACD/BCF (pH 5.5): 325.13
ACD/KOC (pH 5.5): 312.89
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 63.51
ACD/KOC (pH 7.4): 61.12
Polar Surface Area: 87 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 323.3±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.47E-016  (Modified Grain method)
    Subcooled liquid VP: 1.6E-013 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):  0.1842
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1638 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides-acid
       Acrylamides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.81E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.398E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -14.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.113
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0144
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0139  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1781  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3090
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8393
 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):  2.13E-011 Pa (1.6E-013 mm Hg)
  Log Koa (Koawin est  ): 19.113
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.41E+005 
       Octanol/air (Koa) model:  3.18E+006 
   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 = 104.0171 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.234 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.564960 E-17 cm3/molecule-sec
      Half-Life =     0.732 Days (at 7E11 mol/cm3)
      Half-Life =     17.575 Hrs
   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    :  360
      Log Koc:  2.556 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  8.81E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.391E+013  hours   (5.794E+011 days)
    Half-Life from Model Lake : 1.517E+014  hours   (6.321E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              64.58  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.99  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       0.00124         2.16         1000       
   Water     3.51            4.32e+003    1000       
   Soil      88.5            8.64e+003    1000       
   Sediment  8.01            3.89e+004    0          
     Persistence Time: 8.42e+003 hr




                    

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