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Search term: MF = 'C_{5}H_{7}ClO_{2}'
ChemSpider 2D Image | 3-Cl-ACAC | C5H7ClO2

3-Cl-ACAC

  • Molecular FormulaC5H7ClO2
  • Average mass134.561 Da
  • Monoisotopic mass134.013458 Da
  • ChemSpider ID66925

More details:

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

1694-29-7 [RN]
2,4-Pentanedione, 3-chloro- [ACD/Index Name]
216-902-4 [EINECS]
3-Chlor-2,4-pentandion [German] [ACD/IUPAC Name]
3-Chloro-2,4-pentanedione [ACD/IUPAC Name]
3-Chloro-2,4-pentanedione [French] [ACD/IUPAC Name]
3-Chloroacetylacetone
3-chloropentane-2,4-dione
3-Cl-ACAC
17268-44-9 [RN]
More...

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

605870 [DBID]
MFCD00009651 [DBID]
10872_FLUKA [DBID]
227153_ALDRICH [DBID]
25775_FLUKA [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: 148.4±0.0 °C at 760 mmHg
Vapour Pressure: 4.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 38.5±3.0 kJ/mol
Flash Point: 12.2±0.0 °C
Index of Refraction: 1.427
Molar Refractivity: 30.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.64
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 4.16
ACD/KOC (pH 5.5): 95.21
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.19
Polar Surface Area: 34 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 31.4±3.0 dyne/cm
Molar Volume: 117.1±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) =  0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  173.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -12.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.578e+004
       log Kow used: 0.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.126E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.23  (KowWin est)
  Log Kaw used:  -6.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.550
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5858
   Biowin2 (Non-Linear Model)     :   0.1596
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6837  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5085  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4985
   Biowin6 (MITI Non-Linear Model):   0.4032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2874
 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):  157 Pa (1.18 mm Hg)
  Log Koa (Koawin est  ): 6.550
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E-008 
       Octanol/air (Koa) model:  8.71E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.89E-007 
       Mackay model           :  1.53E-006 
       Octanol/air (Koa) model:  6.97E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6187 E-12 cm3/molecule-sec
      Half-Life =    17.289 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.11E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.041
      Log Koc:  0.018 

 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: 0.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.805E+004  hours   (2419 days)
    Half-Life from Model Lake : 6.334E+005  hours   (2.639E+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       0.161           415          1000       
   Water     45.6            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 967 hr

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