ChemSpider 2D Image | 2-chloro-N-(1,1,3,3-tetramethylbutyl)acetamide | C10H20ClNO

2-chloro-N-(1,1,3,3-tetramethylbutyl)acetamide

  • Molecular FormulaC10H20ClNO
  • Average mass205.725 Da
  • Monoisotopic mass205.123337 Da
  • ChemSpider ID312927

More details:

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

2-Chlor-N-(2,4,4-trimethyl-2-pentanyl)acetamid [German] [ACD/IUPAC Name]
2-chloro-N-(1,1,3,3-tetramethylbutyl)acetamide
2-Chloro-N-(2,4,4-trimethyl-2-pentanyl)acetamide [ACD/IUPAC Name]
2-Chloro-N-(2,4,4-triméthyl-2-pentanyl)acétamide [French] [ACD/IUPAC Name]
2-chloro-N-(2,4,4-trimethylpentan-2-yl)acetamide
Acetamide, 2-chloro-N-(1,1,3,3-tetramethylbutyl)- [ACD/Index Name]
MFCD04222142 [MDL number]
2-Chloro-N-(1,1,3,3-tetramethyl-butyl)-acetamide
32322-84-2 [RN]
AC1L70E6
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC526378 [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: 303.7±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.4±3.0 kJ/mol
    Flash Point: 137.4±23.2 °C
    Index of Refraction: 1.451
    Molar Refractivity: 56.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.17
    ACD/LogD (pH 5.5): 2.34
    ACD/BCF (pH 5.5): 35.60
    ACD/KOC (pH 5.5): 448.92
    ACD/LogD (pH 7.4): 2.34
    ACD/BCF (pH 7.4): 35.60
    ACD/KOC (pH 7.4): 448.92
    Polar Surface Area: 29 Å2
    Polarizability: 22.5±0.5 10-24cm3
    Surface Tension: 29.5±3.0 dyne/cm
    Molar Volume: 211.0±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000121  (Modified Grain method)
    Subcooled liquid VP: 0.000644 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):  92.16
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  689.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.29E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.554E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -5.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.690
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3805
   Biowin2 (Non-Linear Model)     :   0.0744
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0929  (months      )
   Biowin4 (Primary Survey Model) :   3.3489  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4639
   Biowin6 (MITI Non-Linear Model):   0.1958
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7608
 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):  0.0859 Pa (0.000644 mm Hg)
  Log Koa (Koawin est  ): 8.690
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.49E-005 
       Octanol/air (Koa) model:  0.00012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00126 
       Mackay model           :  0.00279 
       Octanol/air (Koa) model:  0.00953 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.0156 E-12 cm3/molecule-sec
      Half-Life =     1.334 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.013 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00202 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  499.4
      Log Koc:  2.698 

 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 = 1.687 (BCF = 48.61)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.335E+004  hours   (556.4 days)
    Half-Life from Model Lake : 1.458E+005  hours   (6074 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       0.211           32           1000       
   Water     12              1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.382           1.3e+004     0          
     Persistence Time: 2.2e+003 hr

    Click to predict properties on the Chemicalize site


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