ChemSpider 2D Image | MFCD00134269 | C8H17NO3

MFCD00134269

  • Molecular FormulaC8H17NO3
  • Average mass175.225 Da
  • Monoisotopic mass175.120850 Da
  • ChemSpider ID475083

More details:

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

1,4,7-Trioxa-10-azacyclododecan [German] [ACD/IUPAC Name]
1,4,7-trioxa-10-azacyclododecane [ACD/Index Name] [ACD/IUPAC Name]
1,4,7-Trioxa-10-azacyclododécane [French] [ACD/IUPAC Name]
1-Aza-12-crown-4
255-549-0 [EINECS]
41775-76-2 [RN]
MFCD00134269
[41775-76-2] [RN]
1,4,7-TRIOXA-10-AZACYCLODODECAN
1-Aza-12-crown 4-Ether
More...

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

4175236 [DBID]
11378_FLUKA [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 327.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.0±3.0 kJ/mol
Flash Point: 110.8±12.6 °C
Index of Refraction: 1.410
Molar Refractivity: 45.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.35
ACD/LogD (pH 5.5): -3.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 40 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 30.3±3.0 dyne/cm
Molar Volume: 182.0±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) =  -1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00364  (Modified Grain method)
    Subcooled liquid VP: 0.00836 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: -1.11 (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 :   2.75E-011  atm-m3/mole
   Group Method:   1.47E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.393E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.11  (KowWin est)
  Log Kaw used:  -8.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.839
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2241
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8104  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6090  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3863
   Biowin6 (MITI Non-Linear Model):   0.2233
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7185
 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):  1.11 Pa (0.00836 mm Hg)
  Log Koa (Koawin est  ): 7.839
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.69E-006 
       Octanol/air (Koa) model:  1.69E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.72E-005 
       Mackay model           :  0.000215 
       Octanol/air (Koa) model:  0.00135 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.8502 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.774 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000156 (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: -1.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.272E+010  hours   (2.197E+009 days)
    Half-Life from Model Lake : 5.752E+011  hours   (2.397E+010 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       3.46e-007       1.55         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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