ChemSpider 2D Image | 4-(1-Methoxycyclopentyl)-2-methylbut-3-yn-2-yl 2-methylbutan-2-yl peroxide | C16H28O3

4-(1-Methoxycyclopentyl)-2-methylbut-3-yn-2-yl 2-methylbutan-2-yl peroxide

  • Molecular FormulaC16H28O3
  • Average mass268.392 Da
  • Monoisotopic mass268.203857 Da
  • ChemSpider ID1462236

More details:

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

1-Methoxy-1-{3-methyl-3-[(2-methyl-2-butanyl)peroxy]-1-butin-1-yl}cyclopentan [German] [ACD/IUPAC Name]
1-Methoxy-1-{3-methyl-3-[(2-methyl-2-butanyl)peroxy]-1-butyn-1-yl}cyclopentane [ACD/IUPAC Name]
1-Méthoxy-1-{3-méthyl-3-[(2-méthyl-2-butanyl)peroxy]-1-butyn-1-yl}cyclopentane [French] [ACD/IUPAC Name]
1-Methoxy-1-{3-methyl-3-[(2-methylbutan-2-yl)peroxy]but-1-yn-1-yl}cyclopentane
4-(1-Methoxycyclopentyl)-2-methylbut-3-yn-2-yl 2-methylbutan-2-yl peroxide
Peroxide, 1,1-dimethylpropyl 3-(1-methoxycyclopentyl)-1,1-dimethyl-2-propyn-1-yl [ACD/Index Name]
158721-94-9 [RN]
1-methoxy-1-[3-methyl-3-(2-methylbutan-2-ylperoxy)but-1-ynyl]cyclopentane
AC1LZEAT
AGN-PC-0KA3ZK
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 314.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.4±3.0 kJ/mol
Flash Point: 115.1±25.8 °C
Index of Refraction: 1.471
Molar Refractivity: 77.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 4.52
ACD/BCF (pH 5.5): 1595.61
ACD/KOC (pH 5.5): 6827.36
ACD/LogD (pH 7.4): 4.52
ACD/BCF (pH 7.4): 1595.61
ACD/KOC (pH 7.4): 6827.36
Polar Surface Area: 28 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 34.1±5.0 dyne/cm
Molar Volume: 276.7±5.0 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) =  5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000591  (Modified Grain method)
    Subcooled liquid VP: 0.00314 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):  0.7015
       log Kow used: 5.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3569 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Peroxy Acids
       Propargyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.975E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.18  (KowWin est)
  Log Kaw used:  -2.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.121
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2794
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9610  (months      )
   Biowin4 (Primary Survey Model) :   2.9904  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2488
   Biowin6 (MITI Non-Linear Model):   0.0666
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3554
 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):  0.419 Pa (0.00314 mm Hg)
  Log Koa (Koawin est  ): 8.121
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.17E-006 
       Octanol/air (Koa) model:  3.24E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000259 
       Mackay model           :  0.000573 
       Octanol/air (Koa) model:  0.00259 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.7702 E-12 cm3/molecule-sec
      Half-Life =     0.291 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.491 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000416 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.018E+004
      Log Koc:  4.008 

 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 = 3.290 (BCF = 1948)
       log Kow used: 5.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      35.93  hours   (1.497 days)
    Half-Life from Model Lake :      529.3  hours   (22.05 days)

 Removal In Wastewater Treatment:
    Total removal:              82.71  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.82  percent
    Total to Air:                0.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.148           6.98         1000       
   Water     7.16            1.44e+003    1000       
   Soil      60.5            2.88e+003    1000       
   Sediment  32.2            1.3e+004     0          
     Persistence Time: 2.29e+003 hr

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