ChemSpider 2D Image | 12-Crown-4 | C8H16O4

12-Crown-4

  • Molecular FormulaC8H16O4
  • Average mass176.210 Da
  • Monoisotopic mass176.104858 Da
  • ChemSpider ID8912

More details:

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

1,4,7,10-Tetraoxacyclododecan [German] [ACD/IUPAC Name]
1,4,7,10-Tetraoxacyclododecane [ACD/Index Name] [ACD/IUPAC Name]
1,4,7,10-Tétraoxacyclododécane [French] [ACD/IUPAC Name]
12-Crown 4-Ether
12-Crown-4 [Wiki]
12-crown-4 ether
12-Crown-4-ether
12-冠-4 [Chinese]
1363064 [Beilstein]
206-036-5 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

194905_ALDRICH [DBID]
28122_FLUKA [DBID]
62564_FLUKA [DBID]
BRN 1363064 [DBID]
C-8590 [DBID]
CCRIS 157 [DBID]
CHEBI:32399 [DBID]
ST5308342 [DBID]
UNII:K6069P2C2A [DBID]
XF 0550000 [DBID]
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: 254.9±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.2±3.0 kJ/mol
Flash Point: 120.1±30.0 °C
Index of Refraction: 1.404
Molar Refractivity: 43.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.54
ACD/LogD (pH 5.5): -0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.94
ACD/LogD (pH 7.4): -0.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.94
Polar Surface Area: 37 Å2
Polarizability: 17.2±0.5 10-24cm3
Surface Tension: 31.3±3.0 dyne/cm
Molar Volume: 177.1±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) =  -0.87
    Log Kow (Exper. database match) =  -0.04
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0449  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  16 deg C
    BP  (exp database):  61-70 @ 0.5 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.214e+004
       log Kow used: -0.04 (expkow database)
       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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-009  atm-m3/mole
   Group Method:   5.11E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.675E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.04  (exp database)
  Log Kaw used:  -7.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7258
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7751  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5545  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3516
   Biowin6 (MITI Non-Linear Model):   0.2501
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1530
 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):  5.85 Pa (0.0439 mm Hg)
  Log Koa (Koawin est  ): 7.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.13E-007 
       Octanol/air (Koa) model:  3.83E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.85E-005 
       Mackay model           :  4.1E-005 
       Octanol/air (Koa) model:  0.000306 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.0624 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.289 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.98E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.04 (expkow database)

 Volatilization from Water:
    Henry LC:  5.11E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.521E+009  hours   (6.337E+007 days)
    Half-Life from Model Lake : 1.659E+010  hours   (6.913E+008 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       1.2e-005        4.58         1000       
   Water     38.5            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 582 hr

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