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ChemSpider 2D Image | Cryptofix 221 | C16H32N2O5

Cryptofix 221

  • Molecular FormulaC16H32N2O5
  • Average mass332.436 Da
  • Monoisotopic mass332.231110 Da
  • ChemSpider ID110034

More details:

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

[2.2.1]Cryptand
2,2,1-Cryptand
2,2,1-Cryptate
250-592-1 [EINECS]
31364-42-8 [RN]
4,7,13,16,21-Pentaoxa-1,10-diazabicyclo(8.8.5)tricosane
4,7,13,16,21-Pentaoxa-1,10-diazabicyclo[8.8.5]tricosan [German] [ACD/IUPAC Name]
4,7,13,16,21-Pentaoxa-1,10-diazabicyclo[8.8.5]tricosane [ACD/Index Name] [ACD/IUPAC Name]
4,7,13,16,21-Pentaoxa-1,10-diazabicyclo[8.8.5]tricosane [French] [ACD/Index Name] [ACD/IUPAC Name]
Cryptofix 221
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

291161_ALDRICH [DBID]
NSC 321059 [DBID]
NSC321059 [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: 465.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.7±3.0 kJ/mol
Flash Point: 133.7±24.5 °C
Index of Refraction: 1.505
Molar Refractivity: 88.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.20
ACD/LogD (pH 5.5): -3.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.90
Polar Surface Area: 53 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 43.5±5.0 dyne/cm
Molar Volume: 298.4±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) =  -1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-007  (Modified Grain method)
    Subcooled liquid VP: 3.1E-006 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: -1.86 (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 :   4.24E-018  atm-m3/mole
   Group Method:   1.73E-023  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.211E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.86  (KowWin est)
  Log Kaw used:  -15.761  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.5580
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9116  (months      )
   Biowin4 (Primary Survey Model) :   2.7434  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1236
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.5201
 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):  0.000413 Pa (3.1E-006 mm Hg)
  Log Koa (Koawin est  ): 13.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00726 
       Octanol/air (Koa) model:  19.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.208 
       Mackay model           :  0.367 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 384.4882 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.030 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.288 (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: -1.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-023 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.171E+019  hours   (2.571E+018 days)
    Half-Life from Model Lake : 6.732E+020  hours   (2.805E+019 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       2.67e-016       0.668        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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