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Search term: MF = 'C_{19}H_{22}ClNO_{3}'
ChemSpider 2D Image | MFCD00027692 | C19H22ClNO3

MFCD00027692

  • Molecular FormulaC19H22ClNO3
  • Average mass347.836 Da
  • Monoisotopic mass347.128815 Da
  • ChemSpider ID730534

More details:

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

Benzamide, N-(5-chloro-2,4-dimethoxyphenyl)-4-(1,1-dimethylethyl)- [ACD/Index Name]
MFCD00027692
N-(5-Chlor-2,4-dimethoxyphenyl)-4-(2-methyl-2-propanyl)benzamid [German] [ACD/IUPAC Name]
N-(5-Chloro-2,4-dimethoxyphenyl)-4-(2-methyl-2-propanyl)benzamide [ACD/IUPAC Name]
N-(5-Chloro-2,4-diméthoxyphényl)-4-(2-méthyl-2-propanyl)benzamide [French] [ACD/IUPAC Name]
N-(5-CHLORO-2,4-DIMETHOXYPHENYL)-4-TERT-BUTYLBENZAMIDE
196938-52-0 [RN]
4-tert-butyl-N-(5-chloro-2,4-dimethoxyphenyl)benzamide
4-tert-Butyl-N-(5-chloro-2,4-dimethoxy-phenyl)-benzamide
ZGABYCMJQDLFGU-UHFFFAOYSA-N

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

AN-652/40948679 [DBID]
ZINC00363197 [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: 407.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.0±3.0 kJ/mol
    Flash Point: 200.5±28.7 °C
    Index of Refraction: 1.575
    Molar Refractivity: 97.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.21
    ACD/LogD (pH 5.5): 5.38
    ACD/BCF (pH 5.5): 7185.28
    ACD/KOC (pH 5.5): 20046.29
    ACD/LogD (pH 7.4): 5.38
    ACD/BCF (pH 7.4): 7185.06
    ACD/KOC (pH 7.4): 20045.67
    Polar Surface Area: 48 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 40.5±3.0 dyne/cm
    Molar Volume: 294.9±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-009  (Modified Grain method)
    Subcooled liquid VP: 9.12E-008 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):  0.4584
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.055003 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.18E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.198E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -9.476  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.326
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6896
   Biowin2 (Non-Linear Model)     :   0.8203
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8413  (months      )
   Biowin4 (Primary Survey Model) :   3.3868  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3195
   Biowin6 (MITI Non-Linear Model):   0.0480
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0827
 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):  1.22E-005 Pa (9.12E-008 mm Hg)
  Log Koa (Koawin est  ): 14.326
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.247 
       Octanol/air (Koa) model:  52 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.899 
       Mackay model           :  0.952 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.2997 E-12 cm3/molecule-sec
      Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.034 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.925 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2216
      Log Koc:  3.346 

 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 = 3.036 (BCF = 1087)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  8.18E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.335E+008  hours   (5.562E+006 days)
    Half-Life from Model Lake : 1.456E+009  hours   (6.068E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       0.000467        6.07         1000       
   Water     6.71            1.44e+003    1000       
   Soil      78.6            2.88e+003    1000       
   Sediment  14.7            1.3e+004     0          
     Persistence Time: 3.33e+003 hr

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