ChemSpider 2D Image | 3-Butylcyclobutanecarbonyl chloride | C9H15ClO

3-Butylcyclobutanecarbonyl chloride

  • Molecular FormulaC9H15ClO
  • Average mass174.668 Da
  • Monoisotopic mass174.081146 Da
  • ChemSpider ID15373000

More details:

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

3-Butylcyclobutancarbonylchlorid [German] [ACD/IUPAC Name]
3-Butylcyclobutanecarbonyl chloride [ACD/IUPAC Name]
Chlorure de 3-butylcyclobutanecarbonyle [French] [ACD/IUPAC Name]
Cyclobutanecarbonyl chloride, 3-butyl- [ACD/Index Name]
122641-04-7 [RN]
143610-57-5 [RN]
3-Butylcyclobutane-1-carbonyl chloride
Cyclobutanecarbonyl chloride, 3-butyl- (9CI)
Cyclobutanecarbonyl chloride, 3-butyl-, trans- (9CI)
CYCLOBUTANECARBONYL CHLORIDE,3-BUTYL-
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 209.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.6±3.0 kJ/mol
Flash Point: 103.9±8.3 °C
Index of Refraction: 1.466
Molar Refractivity: 46.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 236.73
ACD/KOC (pH 5.5): 1742.20
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 236.73
ACD/KOC (pH 7.4): 1742.20
Polar Surface Area: 17 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 32.7±3.0 dyne/cm
Molar Volume: 167.7±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  213.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.264  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  285.4
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  407.26 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.126E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -1.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.770
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7728
   Biowin2 (Non-Linear Model)     :   0.9147
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1115  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8648  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4055
   Biowin6 (MITI Non-Linear Model):   0.2700
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3556
 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):  32.8 Pa (0.246 mm Hg)
  Log Koa (Koawin est  ): 3.770
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.15E-008 
       Octanol/air (Koa) model:  1.45E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.3E-006 
       Mackay model           :  7.32E-006 
       Octanol/air (Koa) model:  1.16E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.7171 E-12 cm3/molecule-sec
      Half-Life =     1.386 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.632 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.31E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  161.4
      Log Koc:  2.208 

 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 = 1.384 (BCF = 24.2)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  0.00213 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.712  hours
    Half-Life from Model Lake :      129.5  hours   (5.396 days)

 Removal In Wastewater Treatment:
    Total removal:              47.71  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     2.68  percent
    Total to Air:               44.96  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       10.3            33.3         1000       
   Water     30.6            360          1000       
   Soil      58.8            720          1000       
   Sediment  0.303           3.24e+003    0          
     Persistence Time: 215 hr

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