ChemSpider 2D Image | N-(3-tert-Butyl-isoxazol-5-yl)-2-chloro-acetamide | C9H13ClN2O2

N-(3-tert-Butyl-isoxazol-5-yl)-2-chloro-acetamide

  • Molecular FormulaC9H13ClN2O2
  • Average mass216.665 Da
  • Monoisotopic mass216.066559 Da
  • ChemSpider ID4143713

More details:

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

2-Chlor-N-[3-(2-methyl-2-propanyl)-1,2-oxazol-5-yl]acetamid [German] [ACD/IUPAC Name]
2-Chloro-N-[3-(2-methyl-2-propanyl)-1,2-oxazol-5-yl]acetamide [ACD/IUPAC Name]
2-Chloro-N-[3-(2-méthyl-2-propanyl)-1,2-oxazol-5-yl]acétamide [French] [ACD/IUPAC Name]
668980-81-2 [RN]
Acetamide, 2-chloro-N-[3-(1,1-dimethylethyl)-5-isoxazolyl]- [ACD/Index Name]
N-(3-tert-Butyl-1,2-oxazol-5-yl)-2-chloroacetamide
N-(3-tert-Butyl-isoxazol-5-yl)-2-chloro-acetamide
[668980-81-2] [RN]
N-(3-(tert-butyl)isoxazol-5-yl)-2-chloroacetamide
N-(3-tert-butylisoxazol-5-yl)-2-chloroacetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD06655789 [DBID]
ZINC04206437 [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: 377.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.5±3.0 kJ/mol
Flash Point: 181.9±26.5 °C
Index of Refraction: 1.525
Molar Refractivity: 54.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 15.54
ACD/KOC (pH 5.5): 247.95
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 15.53
ACD/KOC (pH 7.4): 247.92
Polar Surface Area: 55 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 176.6±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.72E-006  (Modified Grain method)
    Subcooled liquid VP: 8.94E-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):  1018
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1715.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Haloacetamides
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.91E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.882E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -8.617  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.427
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5592
   Biowin2 (Non-Linear Model)     :   0.2783
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2809  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4865  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3218
   Biowin6 (MITI Non-Linear Model):   0.0776
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3888
 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):  0.0119 Pa (8.94E-005 mm Hg)
  Log Koa (Koawin est  ): 10.427
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000252 
       Octanol/air (Koa) model:  0.00656 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00901 
       Mackay model           :  0.0197 
       Octanol/air (Koa) model:  0.344 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.4359 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.999 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0144 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  284.9
      Log Koc:  2.455 

 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 = 0.695 (BCF = 4.949)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  5.91E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.458E+007  hours   (6.076E+005 days)
    Half-Life from Model Lake : 1.591E+008  hours   (6.628E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       0.000612        2            1000       
   Water     26.7            900          1000       
   Soil      73.2            1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.32e+003 hr

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