ChemSpider 2D Image | 3-Chloropropanamide | C3H6ClNO

3-Chloropropanamide

  • Molecular FormulaC3H6ClNO
  • Average mass107.539 Da
  • Monoisotopic mass107.013794 Da
  • ChemSpider ID72239

More details:

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

227-542-2 [EINECS]
3-Chloropropanamide [ACD/IUPAC Name]
3-Chloropropanamide [French] [ACD/IUPAC Name]
3-CHLOROPROPIONAMIDE
3-Chlorpropanamid [German] [ACD/IUPAC Name]
5875-24-1 [RN]
MFCD00008040 [MDL number]
Propanamide, 3-chloro- [ACD/Index Name]
3-Chloro Propionamide
3-Chloro-propionamide
More...

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

125202_ALDRICH [DBID]
AI3-21062 [DBID]
NSC 401789 [DBID]
NSC401789 [DBID]
ZINC01594370 [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: 286.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.5±3.0 kJ/mol
Flash Point: 126.9±22.6 °C
Index of Refraction: 1.452
Molar Refractivity: 24.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.64
ACD/LogD (pH 5.5): -0.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 21.60
ACD/LogD (pH 7.4): -0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.60
Polar Surface Area: 43 Å2
Polarizability: 9.7±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 90.2±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) =  -0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  248.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0163  (Modified Grain method)
    Subcooled liquid VP: 0.0291 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):  2.516e+005
       log Kow used: -0.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3907e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.23E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.167E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.42  (KowWin est)
  Log Kaw used:  -6.670  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7951
   Biowin2 (Non-Linear Model)     :   0.9105
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7341  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7974  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6188
   Biowin6 (MITI Non-Linear Model):   0.6287
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3055
 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):  3.88 Pa (0.0291 mm Hg)
  Log Koa (Koawin est  ): 6.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.73E-007 
       Octanol/air (Koa) model:  4.37E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.79E-005 
       Mackay model           :  6.19E-005 
       Octanol/air (Koa) model:  3.49E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.6364 E-12 cm3/molecule-sec
      Half-Life =     2.941 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    35.297 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.49E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.29
      Log Koc:  1.285 

 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: -0.42 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.161E+005  hours   (4837 days)
    Half-Life from Model Lake : 1.267E+006  hours   (5.277E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0724          70.6         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0894          8.1e+003     0          
     Persistence Time: 960 hr

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