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ChemSpider 2D Image | 2'-Chloro-2,2-dimethylpropionanilide | C11H14ClNO

2'-Chloro-2,2-dimethylpropionanilide

  • Molecular FormulaC11H14ClNO
  • Average mass211.688 Da
  • Monoisotopic mass211.076385 Da
  • ChemSpider ID126973

More details:

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

2'-Chloro-2,2-dimethylpropionanilide
62662-74-2 [RN]
MFCD01321364 [MDL number]
N-(2-Chlorophenyl)-2,2-dimethylpropanamide [ACD/IUPAC Name]
N-(2-Chlorophényl)-2,2-diméthylpropanamide [French] [ACD/IUPAC Name]
N-(2-Chlorphenyl)-2,2-dimethylpropanamid [German] [ACD/IUPAC Name]
Propanamide, N-(2-chlorophenyl)-2,2-dimethyl- [ACD/Index Name]
2′-Chloro-2,2-dimethylpropionanilide
2-CHLORO-2,2-DIMETHYLPROPIONANILIDE
4H-cyclopenta[b]thiophen-6(5H)-one
More...

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

480169_ALDRICH [DBID]
ZINC00057112 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 344.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.9±3.0 kJ/mol
Flash Point: 162.3±23.2 °C
Index of Refraction: 1.557
Molar Refractivity: 59.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 62.46
ACD/KOC (pH 5.5): 671.25
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 62.46
ACD/KOC (pH 7.4): 671.25
Polar Surface Area: 29 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 184.0±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000148 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):  256.4
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  142.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.684E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -6.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.899
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4906
   Biowin2 (Non-Linear Model)     :   0.2602
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2584  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4290  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3169
   Biowin6 (MITI Non-Linear Model):   0.1212
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0887
 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):  0.0197 Pa (0.000148 mm Hg)
  Log Koa (Koawin est  ): 8.899
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000152 
       Octanol/air (Koa) model:  0.000195 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00546 
       Mackay model           :  0.012 
       Octanol/air (Koa) model:  0.0153 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.2165 E-12 cm3/molecule-sec
      Half-Life =     2.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.605 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00874 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  277.6
      Log Koc:  2.443 

 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 = 1.258 (BCF = 18.12)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.961E+004  hours   (3317 days)
    Half-Life from Model Lake : 8.686E+005  hours   (3.619E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       0.0826          49.2         1000       
   Water     16.1            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  0.142           8.1e+003     0          
     Persistence Time: 1.6e+003 hr

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