ChemSpider 2D Image | 2-Chloro-N-(1-phenylethyl)acetamide | C10H12ClNO

2-Chloro-N-(1-phenylethyl)acetamide

  • Molecular FormulaC10H12ClNO
  • Average mass197.661 Da
  • Monoisotopic mass197.060745 Da
  • ChemSpider ID193119

More details:

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

13230-80-3 [RN]
2-Chlor-N-(1-phenylethyl)acetamid [German] [ACD/IUPAC Name]
2-Chloro-N-(1-phenylethyl)acetamide [ACD/IUPAC Name]
2-Chloro-N-(1-phényléthyl)acétamide [French] [ACD/IUPAC Name]
36293-00-2 [RN]
Acetamide, 2-chloro-N-(1-phenylethyl)- [ACD/Index Name]
(R)-2-chloro-N-(1-phenylethyl)acetamide
[13230-80-3] [RN]
2-Chloro-N-(1-phenylethyl)-acetamide
2-Chloro-N-(1-phenyl-ethyl)-acetamide
More...

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

MFCD00040691 [DBID]
13230-80-3/36293-00-2 [DBID]
BAS 02127099 [DBID]
MFCD08669813 [DBID]
NSC8376 [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: 360.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.7±3.0 kJ/mol
    Flash Point: 172.0±25.9 °C
    Index of Refraction: 1.530
    Molar Refractivity: 53.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.37
    ACD/LogD (pH 5.5): 1.62
    ACD/BCF (pH 5.5): 10.02
    ACD/KOC (pH 5.5): 181.13
    ACD/LogD (pH 7.4): 1.62
    ACD/BCF (pH 7.4): 10.02
    ACD/KOC (pH 7.4): 181.13
    Polar Surface Area: 29 Å2
    Polarizability: 21.2±0.5 10-24cm3
    Surface Tension: 39.1±3.0 dyne/cm
    Molar Volume: 173.3±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000111 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):  864.6
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1122.1 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 :   9.27E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.242E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -7.421  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.431
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8803
   Biowin2 (Non-Linear Model)     :   0.9448
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5570  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6723  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3330
   Biowin6 (MITI Non-Linear Model):   0.1649
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0259
 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):  0.0148 Pa (0.000111 mm Hg)
  Log Koa (Koawin est  ): 9.431
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000203 
       Octanol/air (Koa) model:  0.000662 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00727 
       Mackay model           :  0.016 
       Octanol/air (Koa) model:  0.0503 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.5134 E-12 cm3/molecule-sec
      Half-Life =     0.578 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.933 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0116 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1009
      Log Koc:  3.004 

 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 = 0.847 (BCF = 7.036)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  9.27E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.88E+005  hours   (3.7E+004 days)
    Half-Life from Model Lake : 9.687E+006  hours   (4.036E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       0.00883         13.9         1000       
   Water     23              900          1000       
   Soil      76.9            1.8e+003     1000       
   Sediment  0.0896          8.1e+003     0          
     Persistence Time: 1.41e+003 hr

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