ChemSpider 2D Image | 2-tert-Butyl-6,7,9,10,12,13-hexahydro-5,8,11,14-tetraoxa-benzocyclododecene | C16H24O4

2-tert-Butyl-6,7,9,10,12,13-hexahydro-5,8,11,14-tetraoxa-benzocyclododecene

  • Molecular FormulaC16H24O4
  • Average mass280.359 Da
  • Monoisotopic mass280.167450 Da
  • ChemSpider ID608104

More details:






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

1,4,7,10-Benzotetraoxacyclododecin, 12-(1,1-dimethylethyl)-2,3,5,6,8,9-hexahydro- [ACD/Index Name]
12-(2-Methyl-2-propanyl)-2,3,5,6,8,9-hexahydro-1,4,7,10-benzotetraoxacyclododecin [German] [ACD/IUPAC Name]
12-(2-Methyl-2-propanyl)-2,3,5,6,8,9-hexahydro-1,4,7,10-benzotetraoxacyclododecine [ACD/IUPAC Name]
12-(2-Méthyl-2-propanyl)-2,3,5,6,8,9-hexahydro-1,4,7,10-benzotétraoxacyclododécine [French] [ACD/IUPAC Name]
2-tert-Butyl-6,7,9,10,12,13-hexahydro-5,8,11,14-tetraoxa-benzocyclododecene
12-(tert-butyl)-1,2,3,4,5,6,7,8,9,10-decahydrobenzo[a][12]annulene
12-tert-Butyl-2,3,5,6,8,9-hexahydro-1,4,7,10-benzotetraoxacyclododecine
14-tert-butyl-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene
98987-34-9 [RN]
AC1LF5FU
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00087319 [DBID]
TimTec1_001566 [DBID]
ZINC00074728 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 383.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.7±3.0 kJ/mol
Flash Point: 119.6±34.7 °C
Index of Refraction: 1.475
Molar Refractivity: 77.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 24.15
ACD/KOC (pH 5.5): 339.97
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 24.15
ACD/KOC (pH 7.4): 339.97
Polar Surface Area: 37 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 273.6±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.13E-006  (Modified Grain method)
    Subcooled liquid VP: 6.6E-005 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):  19.79
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  307.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.18E-009  atm-m3/mole
   Group Method:   3.70E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.516E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -6.674  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.074
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0008
   Biowin2 (Non-Linear Model)     :   0.0063
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2339  (months      )
   Biowin4 (Primary Survey Model) :   3.4246  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4833
   Biowin6 (MITI Non-Linear Model):   0.2890
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9017
 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):  0.0088 Pa (6.6E-005 mm Hg)
  Log Koa (Koawin est  ): 10.074
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000341 
       Octanol/air (Koa) model:  0.00291 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0122 
       Mackay model           :  0.0265 
       Octanol/air (Koa) model:  0.189 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.5294 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.537 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0194 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  79.06
      Log Koc:  1.898 

 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 = 1.920 (BCF = 83.25)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  2.65E+005  hours   (1.104E+004 days)
    Half-Life from Model Lake : 2.891E+006  hours   (1.204E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       0.0151          3.07         1000       
   Water     10.3            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.689           1.3e+004     0          
     Persistence Time: 2.48e+003 hr




                    

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