ChemSpider 2D Image | 1098693 | C11H25NO2

1098693

  • Molecular FormulaC11H25NO2
  • Average mass203.322 Da
  • Monoisotopic mass203.188522 Da
  • ChemSpider ID79103

More details:






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

1,1-Dibutoxy-N,N-dimethylmethanamin [German] [ACD/IUPAC Name]
1,1-Dibutoxy-N,N-dimethylmethanamine [ACD/IUPAC Name]
1,1-Dibutoxy-N,N-diméthylméthanamine [French] [ACD/IUPAC Name]
1,1-Dibutoxy-N,N-dimethylmethylamine
1,1-Dibutoxytrimethylamine
1098693
18503-90-7 [RN]
242-387-0 [EINECS]
Methanamine, 1,1-dibutoxy-N,N-dimethyl- [ACD/Index Name]
MFCD00015249
More...

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

178543_ALDRICH [DBID]
40262_FLUKA [DBID]
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1252 (estimated with error: 89) NIST Spectra mainlib_375481, replib_233350
    • Retention Index (Linear):

      1216 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 18503907; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tretyakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2011.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 232.5±20.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.9±3.0 kJ/mol
Flash Point: 52.2±8.8 °C
Index of Refraction: 1.435
Molar Refractivity: 60.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 16.79
ACD/KOC (pH 5.5): 232.59
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.39
ACD/KOC (pH 7.4): 351.75
Polar Surface Area: 22 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 28.4±3.0 dyne/cm
Molar Volume: 230.5±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  233.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0662  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3578
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19482 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.950E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -3.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.381
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0324
   Biowin2 (Non-Linear Model)     :   0.0051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0744  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7850  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2728
   Biowin6 (MITI Non-Linear Model):   0.1367
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7169
 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):  8.36 Pa (0.0627 mm Hg)
  Log Koa (Koawin est  ): 6.381
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.59E-007 
       Octanol/air (Koa) model:  5.9E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.3E-005 
       Mackay model           :  2.87E-005 
       Octanol/air (Koa) model:  4.72E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.2529 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.806 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.08E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.71
      Log Koc:  1.295 

 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 = 1.174 (BCF = 14.93)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      306.1  hours   (12.76 days)
    Half-Life from Model Lake :       3459  hours   (144.1 days)

 Removal In Wastewater Treatment:
    Total removal:               3.06  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  percent
    Total to Air:                0.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.178           1.61         1000       
   Water     28              360          1000       
   Soil      71.7            720          1000       
   Sediment  0.174           3.24e+003    0          
     Persistence Time: 436 hr




                    

Click to predict properties on the Chemicalize site






Advertisement