ChemSpider 2D Image | 4-Chloro-N-(2,4,4-trimethyl-2-pentanyl)benzamide | C15H22ClNO

4-Chloro-N-(2,4,4-trimethyl-2-pentanyl)benzamide

  • Molecular FormulaC15H22ClNO
  • Average mass267.794 Da
  • Monoisotopic mass267.138977 Da
  • ChemSpider ID1042691

More details:

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

4-Chlor-N-(2,4,4-trimethyl-2-pentanyl)benzamid [German] [ACD/IUPAC Name]
4-Chloro-N-(2,4,4-trimethyl-2-pentanyl)benzamide [ACD/IUPAC Name]
4-Chloro-N-(2,4,4-triméthyl-2-pentanyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-chloro-N-(1,1,3,3-tetramethylbutyl)- [ACD/Index Name]
100952-68-9 [RN]
4-chloro-N-(1,1,3,3-tetramethylbutyl)benzamide
4-CHLORO-N-(1,1,3,3-TETRAMETHYL-BUTYL)-BENZAMIDE
4-chloro-N-(2,4,4-trimethylpentan-2-yl)benzamide
4-chloro-N1-(1,1,3,3-tetramethylbutyl)benzamide
MFCD05996806

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

ZINC01049136 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 379.2±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.7±3.0 kJ/mol
    Flash Point: 183.1±23.2 °C
    Index of Refraction: 1.511
    Molar Refractivity: 77.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.61
    ACD/LogD (pH 5.5): 3.98
    ACD/BCF (pH 5.5): 627.50
    ACD/KOC (pH 5.5): 3500.54
    ACD/LogD (pH 7.4): 3.98
    ACD/BCF (pH 7.4): 627.50
    ACD/KOC (pH 7.4): 3500.54
    Polar Surface Area: 29 Å2
    Polarizability: 30.6±0.5 10-24cm3
    Surface Tension: 34.8±3.0 dyne/cm
    Molar Volume: 257.4±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) =  5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-006  (Modified Grain method)
    Subcooled liquid VP: 2.18E-005 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):  0.8904
       log Kow used: 5.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4396 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.620E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -5.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.030
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2799
   Biowin2 (Non-Linear Model)     :   0.0275
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9223  (months      )
   Biowin4 (Primary Survey Model) :   3.1946  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2678
   Biowin6 (MITI Non-Linear Model):   0.0610
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5561
 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):  0.00291 Pa (2.18E-005 mm Hg)
  Log Koa (Koawin est  ): 11.030
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00103 
       Octanol/air (Koa) model:  0.0263 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0359 
       Mackay model           :  0.0763 
       Octanol/air (Koa) model:  0.678 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.9998 E-12 cm3/molecule-sec
      Half-Life =     1.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.262 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0561 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3989
      Log Koc:  3.601 

 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 = 3.199 (BCF = 1582)
       log Kow used: 5.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.657E+004  hours   (1524 days)
    Half-Life from Model Lake : 3.991E+005  hours   (1.663E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              79.52  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.83  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       0.0807          28.5         1000       
   Water     6.41            1.44e+003    1000       
   Soil      71.2            2.88e+003    1000       
   Sediment  22.3            1.3e+004     0          
     Persistence Time: 3.22e+003 hr

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