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ChemSpider 2D Image | Methyl 4-{[(2-tert-butyl-4-methylphenoxy)acetyl]amino}-5-chloro-2-methoxybenzoate | C22H26ClNO5

Methyl 4-{[(2-tert-butyl-4-methylphenoxy)acetyl]amino}-5-chloro-2-methoxybenzoate

  • Molecular FormulaC22H26ClNO5
  • Average mass419.898 Da
  • Monoisotopic mass419.149963 Da
  • ChemSpider ID1000310

More details:

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

benzoic acid, 5-chloro-4-[[2-[2-(1,1-dimethylethyl)-4-methylphenoxy]acetyl]amino]-2-methoxy-, methyl ester
Methyl 4-{[(2-tert-butyl-4-methylphenoxy)acetyl]amino}-5-chloro-2-methoxybenzoate
METHYL 4-[[2-(2-TERT-BUTYL-4-METHYLPHENOXY)ACETYL]AMINO]-5-CHLORO-2-METHOXYBENZOATE
methyl 4-[2-(2-tert-butyl-4-methylphenoxy)acetamido]-5-chloro-2-methoxybenzoate
methyl 4-{2-[2-(tert-butyl)-4-methylphenoxy]acetylamino}-5-chloro-2-methoxybenzoate

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

BIM-0030345.P001 [DBID]
CBMicro_030116 [DBID]
CDS1_004452 [DBID]
DivK1c_005492 [DBID]
ZINC00943594 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 592.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.3±3.0 kJ/mol
Flash Point: 312.1±30.1 °C
Index of Refraction: 1.565
Molar Refractivity: 113.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.03
ACD/LogD (pH 5.5): 5.13
ACD/BCF (pH 5.5): 4684.78
ACD/KOC (pH 5.5): 14759.52
ACD/LogD (pH 7.4): 5.13
ACD/BCF (pH 7.4): 4684.37
ACD/KOC (pH 7.4): 14758.22
Polar Surface Area: 74 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 347.7±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) =  5.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-011  (Modified Grain method)
    Subcooled liquid VP: 2.59E-009 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):  0.03261
       log Kow used: 5.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10289 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.643E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.68  (KowWin est)
  Log Kaw used:  -11.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.887
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8841
   Biowin2 (Non-Linear Model)     :   0.9942
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7474  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4432  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5315
   Biowin6 (MITI Non-Linear Model):   0.1187
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1612
 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):  3.45E-007 Pa (2.59E-009 mm Hg)
  Log Koa (Koawin est  ): 16.887
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.69 
       Octanol/air (Koa) model:  1.89E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.4275 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.545 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4474
      Log Koc:  3.651 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.392E-001  L/mol-sec
  Kb Half-Life at pH 8:      33.534  days   
  Kb Half-Life at pH 7:     335.338  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.672 (BCF = 4698)
       log Kow used: 5.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.893E+009  hours   (3.289E+008 days)
    Half-Life from Model Lake : 8.611E+010  hours   (3.588E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              90.17  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.41  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       9.18e-005       5.09         1000       
   Water     1.65            4.32e+003    1000       
   Soil      66.6            8.64e+003    1000       
   Sediment  31.7            3.89e+004    0          
     Persistence Time: 1.18e+004 hr

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