ChemSpider 2D Image | 2-CHLORO-N-METHYLACETANILIDE | C9H10ClNO

2-CHLORO-N-METHYLACETANILIDE

  • Molecular FormulaC9H10ClNO
  • Average mass183.635 Da
  • Monoisotopic mass183.045090 Da
  • ChemSpider ID68306

More details:

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

220-053-5 [EINECS]
2620-05-5 [RN]
2-Chlor-N-methyl-N-phenylacetamid [German] [ACD/IUPAC Name]
2-Chloro-N-methyl-4-N-phenyl-acetamide
2-CHLORO-N-METHYLACETANILIDE
2-Chloro-N-methyl-N-phenylacetamide [ACD/IUPAC Name]
2-Chloro-N-methyl-N-phenyl-acetamide
2-Chloro-N-méthyl-N-phénylacétamide [French] [ACD/IUPAC Name]
Acetamide, 2-chloro-N-methyl-N-phenyl- [ACD/Index Name]
G1VN1&R [WLN]
More...

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

MFCD00028184 [DBID]
05.05.2620 [DBID]
AI3-23548 [DBID]
BAS 02752250 [DBID]
NSC8283 [DBID]
ZINC00168360 [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: 263.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.1±3.0 kJ/mol
Flash Point: 113.1±22.6 °C
Index of Refraction: 1.571
Molar Refractivity: 50.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.40
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 9.19
ACD/KOC (pH 5.5): 170.31
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 9.19
ACD/KOC (pH 7.4): 170.32
Polar Surface Area: 20 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 152.4±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00053  (Modified Grain method)
    Subcooled liquid VP: 0.00162 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):  2730
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7381.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.45E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.691E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -5.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8870
   Biowin2 (Non-Linear Model)     :   0.9543
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5880  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6925  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3844
   Biowin6 (MITI Non-Linear Model):   0.1855
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0590
 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):  0.216 Pa (0.00162 mm Hg)
  Log Koa (Koawin est  ): 7.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39E-005 
       Octanol/air (Koa) model:  4.37E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000501 
       Mackay model           :  0.00111 
       Octanol/air (Koa) model:  0.000349 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.2403 E-12 cm3/molecule-sec
      Half-Life =     0.808 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.694 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000806 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  93.37
      Log Koc:  1.970 

 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 = 0.460 (BCF = 2.887)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.783E+004  hours   (743 days)
    Half-Life from Model Lake : 1.946E+005  hours   (8110 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.358           19.4         1000       
   Water     35.4            900          1000       
   Soil      64.2            1.8e+003     1000       
   Sediment  0.0899          8.1e+003     0          
     Persistence Time: 964 hr

Click to predict properties on the Chemicalize site


Advertisement