ChemSpider 2D Image | Hexyl (3-acetyl-2,2-dimethylcyclobutyl)acetate | C16H28O3

Hexyl (3-acetyl-2,2-dimethylcyclobutyl)acetate

  • Molecular FormulaC16H28O3
  • Average mass268.392 Da
  • Monoisotopic mass268.203857 Da
  • ChemSpider ID222994

More details:

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

(3-Acétyl-2,2-diméthylcyclobutyl)acétate d'hexyle [French] [ACD/IUPAC Name]
Cyclobutaneacetic acid, 3-acetyl-2,2-dimethyl-, hexyl ester [ACD/Index Name]
Hexyl (3-acetyl-2,2-dimethylcyclobutyl)acetate [ACD/IUPAC Name]
Hexyl-(3-acetyl-2,2-dimethylcyclobutyl)acetat [German] [ACD/IUPAC Name]
16978-09-9 [RN]
HEXYL 2-(3-ACETYL-2,2-DIMETHYLCYCLOBUTYL)ACETATE

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

AIDS125646 [DBID]
AIDS-125646 [DBID]
NCIOpen2_004333 [DBID]
NSC 78787 [DBID]
NSC78787 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 335.9±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.9±3.0 kJ/mol
Flash Point: 141.8±20.4 °C
Index of Refraction: 1.453
Molar Refractivity: 75.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 4.10
ACD/BCF (pH 5.5): 771.15
ACD/KOC (pH 5.5): 4057.08
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 771.15
ACD/KOC (pH 7.4): 4057.08
Polar Surface Area: 43 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 31.3±3.0 dyne/cm
Molar Volume: 280.7±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000113  (Modified Grain method)
    Subcooled liquid VP: 0.000488 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):  3.689
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8863 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-006  atm-m3/mole
   Group Method:   1.69E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.082E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -4.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.660
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7253
   Biowin2 (Non-Linear Model)     :   0.9500
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8100  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7829  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7855
   Biowin6 (MITI Non-Linear Model):   0.7480
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2394
 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):  0.0651 Pa (0.000488 mm Hg)
  Log Koa (Koawin est  ): 8.660
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.61E-005 
       Octanol/air (Koa) model:  0.000112 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00166 
       Mackay model           :  0.00367 
       Octanol/air (Koa) model:  0.0089 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.0677 E-12 cm3/molecule-sec
      Half-Life =     0.966 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.597 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00267 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  622.9
      Log Koc:  2.794 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.556E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.411  years  
  Kb Half-Life at pH 7:      14.112  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.640 (BCF = 436.2)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       5677  hours   (236.6 days)
    Half-Life from Model Lake : 6.207E+004  hours   (2586 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       1.02            23.2         1000       
   Water     19.7            360          1000       
   Soil      73.9            720          1000       
   Sediment  5.3             3.24e+003    0          
     Persistence Time: 585 hr

Click to predict properties on the Chemicalize site


Advertisement