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Search term: 23978-09-8 (Found by approved synonym)
ChemSpider 2D Image | 2,2,2-Cryptand | C18H36N2O6

2,2,2-Cryptand

  • Molecular FormulaC18H36N2O6
  • Average mass376.488 Da
  • Monoisotopic mass376.257324 Da
  • ChemSpider ID65637

More details:

Featured data source
The Merck Index Online

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

2,2,2-Cryptand [Wiki]
[2.2.2]Cryptand
18V22YHN6G
23978-09-8 [RN]
245-962-4 [EINECS]
4,7,13,16,21, 24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane
4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo(8.8.8)hexacosane
4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosan [German] [ACD/IUPAC Name]
4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane [ACD/Index Name] [ACD/IUPAC Name]
4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane [French] [ACD/Index Name] [ACD/IUPAC Name]
More...

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

620282 [DBID]
222 [DBID]
291110_ALDRICH [DBID]
52910_FLUKA [DBID]
BRN 0620282 [DBID]
NSC 264495 [DBID]
NSC264495 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 513.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 144.2±25.9 °C
Index of Refraction: 1.503
Molar Refractivity: 99.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.34
ACD/LogD (pH 5.5): -3.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.35
Polar Surface Area: 62 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 43.8±5.0 dyne/cm
Molar Volume: 336.9±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) =  -2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.76E-009  (Modified Grain method)
    Subcooled liquid VP: 2.99E-007 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):  1e+006
       log Kow used: -2.14 (estimated)
       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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.58E-020  atm-m3/mole
   Group Method:   3.70E-026  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.349E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.14  (KowWin est)
  Log Kaw used:  -17.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.430
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.9264
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8055  (months      )
   Biowin4 (Primary Survey Model) :   2.6701  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2137
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -5.0174
 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):  3.99E-005 Pa (2.99E-007 mm Hg)
  Log Koa (Koawin est  ): 15.430
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0753 
       Octanol/air (Koa) model:  661 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.731 
       Mackay model           :  0.858 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 398.5038 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.325 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.794 (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: -2.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-026 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  3.07E+022  hours   (1.279E+021 days)
    Half-Life from Model Lake :  3.35E+023  hours   (1.396E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.01e-018       0.644        1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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