ChemSpider 2D Image | 3-Chloropropanal | C3H5ClO

3-Chloropropanal

  • Molecular FormulaC3H5ClO
  • Average mass92.524 Da
  • Monoisotopic mass92.002892 Da
  • ChemSpider ID27516

More details:

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

19434-65-2 [RN]
2-chloropropionaldehyde
3-Chloropropanal [ACD/IUPAC Name]
3-Chloropropanal [French] [ACD/IUPAC Name]
3-Chlorpropanal [German] [ACD/IUPAC Name]
683-50-1 [RN]
Propanal, 3-chloro- [ACD/Index Name]
??-Chlorpropionaldehyd
10-Benzyl-10H-phenothiazine [ACD/IUPAC Name]
3-CHLORO PROPIONALDEHYDE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 130.5±0.0 °C at 760 mmHg
    Vapour Pressure: 9.7±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 36.8±3.0 kJ/mol
    Flash Point: 26.4±11.0 °C
    Index of Refraction: 1.399
    Molar Refractivity: 21.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.44
    ACD/LogD (pH 5.5): 0.76
    ACD/BCF (pH 5.5): 2.22
    ACD/KOC (pH 5.5): 61.51
    ACD/LogD (pH 7.4): 0.76
    ACD/BCF (pH 7.4): 2.22
    ACD/KOC (pH 7.4): 61.51
    Polar Surface Area: 17 Å2
    Polarizability: 8.3±0.5 10-24cm3
    Surface Tension: 27.6±3.0 dyne/cm
    Molar Volume: 86.8±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) =  0.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  124.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -59.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  10  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  <-20 deg C
    BP  (exp database):  130 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.927e+004
       log Kow used: 0.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91312 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.17E-005  atm-m3/mole
   Group Method:   1.81E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.100E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.58  (KowWin est)
  Log Kaw used:  -2.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.467
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8767
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8438  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8103  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9482
   Biowin6 (MITI Non-Linear Model):   0.9436
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9960
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.24E+003 Pa (9.27 mm Hg)
  Log Koa (Koawin est  ): 3.467
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.43E-009 
       Octanol/air (Koa) model:  7.19E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.77E-008 
       Mackay model           :  1.94E-007 
       Octanol/air (Koa) model:  5.76E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.3963 E-12 cm3/molecule-sec
      Half-Life =     0.478 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.731 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.41E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.096
      Log Koc:  0.707 

 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: 0.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      312.1  hours   (13.01 days)
    Half-Life from Model Lake :       3486  hours   (145.2 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.45            11.5         1000       
   Water     46.1            360          1000       
   Soil      52.4            720          1000       
   Sediment  0.0873          3.24e+003    0          
     Persistence Time: 348 hr

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