ChemSpider 2D Image | UNII:OUT5YHB7BO | C18H35NO2

UNII:OUT5YHB7BO

  • Molecular FormulaC18H35NO2
  • Average mass297.476 Da
  • Monoisotopic mass297.266785 Da
  • ChemSpider ID77719

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

1,4-Dioxaspiro[4.5]decane-2-methanamine, 8-(1,1-dimethylethyl)-N-ethyl-N-propyl- [ACD/Index Name]
8-(1,1-Dimethylethyl)-N-ethyl-N-propyl-1,4-dioxaspiro[4.5]decane-2-methamine
N-[(8-tert-Butyl-1,4-dioxaspiro[4.5]dec-2-yl)methyl]-N-ethylpropan-1-amin
N-[(8-tert-Butyl-1,4-dioxaspiro[4.5]dec-2-yl)methyl]-N-ethylpropan-1-amine
N-Ethyl-N-{[8-(2-methyl-2-propanyl)-1,4-dioxaspiro[4.5]dec-2-yl]methyl}-1-propanamin [German] [ACD/IUPAC Name]
N-Ethyl-N-{[8-(2-methyl-2-propanyl)-1,4-dioxaspiro[4.5]dec-2-yl]methyl}-1-propanamine [ACD/IUPAC Name]
N-Éthyl-N-{[8-(2-méthyl-2-propanyl)-1,4-dioxaspiro[4.5]déc-2-yl]méthyl}-1-propanamine [French] [ACD/IUPAC Name]
UNII:OUT5YHB7BO
(8-tert-Butyl-1,4-dioxa-spiro[4.5]dec-2-ylmethyl)-ethyl-propyl-amine
[118134-30-8]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

KWG 4168 [DBID]
46443_RIEDEL [DBID]
C11124 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1974 (estimated with error: 89) NIST Spectra mainlib_366497, replib_366498
    • Retention Index (Normal Alkane):

      1928.3 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 118134308; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 367.6±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.4±3.0 kJ/mol
Flash Point: 95.1±9.6 °C
Index of Refraction: 1.487
Molar Refractivity: 88.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.88
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 3.34
ACD/KOC (pH 5.5): 12.53
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 103.36
ACD/KOC (pH 7.4): 387.91
Polar Surface Area: 22 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 34.6±5.0 dyne/cm
Molar Volume: 308.2±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) =  5.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000242  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    VP  (exp database):  1.28E-04 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.567
       log Kow used: 5.51 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  470 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1997); pH 7

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.888 mg/L
    Wat Sol (Exper. database match) =  470.00
       Exper. Ref:  TOMLIN,C (1997); pH 7

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-007  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.07E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.690E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.51  (KowWin est)
  Log Kaw used:  -5.359  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.869
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6619
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8454  (months      )
   Biowin4 (Primary Survey Model) :   2.8042  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2037
   Biowin6 (MITI Non-Linear Model):   0.0271
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2368
 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):  0.0171 Pa (0.000128 mm Hg)
  Log Koa (Koawin est  ): 10.869
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000176 
       Octanol/air (Koa) model:  0.0182 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00631 
       Mackay model           :  0.0139 
       Octanol/air (Koa) model:  0.592 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.4607 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.999 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0101 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  948.9
      Log Koc:  2.977 

 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 = 3.540 (BCF = 3466)
       log Kow used: 5.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       9439  hours   (393.3 days)
    Half-Life from Model Lake : 1.031E+005  hours   (4297 days)

 Removal In Wastewater Treatment:
    Total removal:              88.41  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.66  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       0.0291          2            1000       
   Water     5.27            1.44e+003    1000       
   Soil      48.7            2.88e+003    1000       
   Sediment  46              1.3e+004     0          
     Persistence Time: 3e+003 hr




                    

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