Found 322 results

Search term: MF = 'C_{5}H_{10}ClNO'
ChemSpider 2D Image | 2-Chloro-N-isopropylacetamide | C5H10ClNO

2-Chloro-N-isopropylacetamide

  • Molecular FormulaC5H10ClNO
  • Average mass135.592 Da
  • Monoisotopic mass135.045090 Da
  • ChemSpider ID68655

More details:

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

2895-21-8 [RN]
2-Chlor-N-isopropylacetamid [German] [ACD/IUPAC Name]
2-chloro-N-(1-methylethyl)acetamide
2-Chloro-N-isopropylacetamide [ACD/IUPAC Name]
2-Chloro-N-isopropylacétamide [French] [ACD/IUPAC Name]
Acetamide, 2-chloro-N-(1-methylethyl)- [ACD/Index Name]
N-Isopropyl 2-chloroacetamide
[2895-21-8] [RN]
220-775-0 [EINECS]
2-chloro-N-(methylethyl)acetamide
More...

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

AI3-23574 [DBID]
c0659 [DBID]
MFCD00068034 [DBID]
NSC165658 [DBID]
ZINC00161218 [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: 250.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.8±3.0 kJ/mol
Flash Point: 105.3±22.6 °C
Index of Refraction: 1.436
Molar Refractivity: 33.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.06
ACD/LogD (pH 5.5): 0.47
ACD/BCF (pH 5.5): 1.34
ACD/KOC (pH 5.5): 42.91
ACD/LogD (pH 7.4): 0.47
ACD/BCF (pH 7.4): 1.34
ACD/KOC (pH 7.4): 42.91
Polar Surface Area: 29 Å2
Polarizability: 13.3±0.5 10-24cm3
Surface Tension: 29.4±3.0 dyne/cm
Molar Volume: 128.8±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) =  0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00506  (Modified Grain method)
    Subcooled liquid VP: 0.0112 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):  1.837e+004
       log Kow used: 0.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60864 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.914E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.79  (KowWin est)
  Log Kaw used:  -6.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.997
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7818
   Biowin2 (Non-Linear Model)     :   0.8723
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6721  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7569  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4360
   Biowin6 (MITI Non-Linear Model):   0.3157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0455
 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):  1.49 Pa (0.0112 mm Hg)
  Log Koa (Koawin est  ): 6.997
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E-006 
       Octanol/air (Koa) model:  2.44E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.26E-005 
       Mackay model           :  0.000161 
       Octanol/air (Koa) model:  0.000195 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.0548 E-12 cm3/molecule-sec
      Half-Life =     0.761 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.132 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000117 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.28
      Log Koc:  1.636 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.485E+004  hours   (1869 days)
    Half-Life from Model Lake : 4.894E+005  hours   (2.039E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.177           18.3         1000       
   Water     43.8            900          1000       
   Soil      55.9            1.8e+003     1000       
   Sediment  0.0893          8.1e+003     0          
     Persistence Time: 929 hr

Click to predict properties on the Chemicalize site


Advertisement