ChemSpider 2D Image | N~2~-(Chloroacetyl)-N,N-diethyl-N~2~-phenylglycinamide | C14H19ClN2O2

N2-(Chloroacetyl)-N,N-diethyl-N2-phenylglycinamide

  • Molecular FormulaC14H19ClN2O2
  • Average mass282.766 Da
  • Monoisotopic mass282.113495 Da
  • ChemSpider ID54213

More details:

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

Acetamide, 2-chloro-N-[2-(diethylamino)-2-oxoethyl]-N-phenyl- [ACD/Index Name]
N2-(2-Chloroacétyl)-N,N-diéthyl-N2-phénylglycinamide [French] [ACD/IUPAC Name]
N2-(Chloracetyl)-N,N-diethyl-N2-phenylglycinamid [German] [ACD/IUPAC Name]
N2-(Chloroacetyl)-N,N-diethyl-N2-phenylglycinamide [ACD/IUPAC Name]
106321-35-1 [RN]
2-(N-(2-chloroacetyl)anilino)-N,N-diethylacetamide
2-Chloro-N-((diethylcarbamoyl)methyl)acetanilide
2-Chloro-N-(2-(diethylamino)-2-oxoethyl)-N-phenylacetamide
2-chloro-N-(diethylcarbamoylmethyl)-N-phenyl-acetamide
2-CHLORO-N-[(DIETHYLCARBAMOYL)METHYL]-N-PHENYLACETAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 3352996 [DBID]
GB-115 [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: 409.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.2±3.0 kJ/mol
Flash Point: 201.7±24.6 °C
Index of Refraction: 1.557
Molar Refractivity: 77.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.34
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 6.81
ACD/KOC (pH 5.5): 137.34
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 6.81
ACD/KOC (pH 7.4): 137.34
Polar Surface Area: 41 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 239.3±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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-007  (Modified Grain method)
    Subcooled liquid VP: 2.43E-006 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):  389.4
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6998.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.013E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -7.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0499
   Biowin2 (Non-Linear Model)     :   0.9869
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3147  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7549  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3648
   Biowin6 (MITI Non-Linear Model):   0.1046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6285
 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):  0.000324 Pa (2.43E-006 mm Hg)
  Log Koa (Koawin est  ): 8.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00926 
       Octanol/air (Koa) model:  0.000244 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.251 
       Mackay model           :  0.426 
       Octanol/air (Koa) model:  0.0192 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.5481 E-12 cm3/molecule-sec
      Half-Life =     0.277 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.330 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.338 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  510.5
      Log Koc:  2.708 

 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 = 0.741 (BCF = 5.511)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.41E+005  hours   (2.254E+004 days)
    Half-Life from Model Lake : 5.901E+006  hours   (2.459E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       0.024           6.66         1000       
   Water     26              900          1000       
   Soil      73.9            1.8e+003     1000       
   Sediment  0.0871          8.1e+003     0          
     Persistence Time: 1.3e+003 hr

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