ChemSpider 2D Image | LQ1833000 | C9H19NO

LQ1833000

  • Molecular FormulaC9H19NO
  • Average mass157.253 Da
  • Monoisotopic mass157.146667 Da
  • ChemSpider ID12435

More details:






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

212-090-0 [EINECS]
761-65-9 [RN]
Formamide, N,N-dibutyl- [ACD/Index Name]
LQ1833000
MFCD00003289 [MDL number]
N,N-Dibutylformamid [ACD/IUPAC Name]
N,N-Dibutylformamid [German] [ACD/IUPAC Name]
N,N-Dibutylformamide [ACD/IUPAC Name]
N,N-Dibutylformamide [French] [ACD/IUPAC Name]
"FORMAMIDE, N,N-DIBUTYL-"
More...

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

4315805S5N [DBID]
34700_FLUKA [DBID]
AI3-18810 [DBID]
AIDS018637 [DBID]
AIDS-018637 [DBID]
BRN 0636100 [DBID]
D46904_ALDRICH [DBID]
NSC 404525 [DBID]
NSC404525 [DBID]
UNII:4315805S5N [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1153 (estimated with error: 89) NIST Spectra mainlib_239174, replib_71145
    • Retention Index (Normal Alkane):

      1319 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C(10min)=>5C/min=>200C=>20C/min=>250C(5min); CAS no: 761659; Active phase: HP-5; Phase thickness: 1.05 um; Data type: Normal alkane RI; Authors: Garcia-Estaban, M.; Ansorena, D.; Astiasaran, I.; Martin, D.; Ruiz, J., Comparison of simultaneous distillation extraction (SDE) and solid-phase microextraction (SPME) for the analysis of volatile compounds in dry-cured ham, J. Sci. Food Agric., 84, 2004, 1364-1370.) NIST Spectra nist ri
    • Retention Index (Linear):

      1742 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 35 C; End T: 195 C; End time: 60 min; Start time: 5 min; CAS no: 761659; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chung, H.Y.; Fung, P.K.; Kim, J.-S., Aroma impact components in commercial plain sufu, J. Agric. Food Chem., 53, 2005, 1684-1691.) NIST Spectra nist ri
      1773 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 195 C; End time: 90 min; Start time: 5 min; CAS no: 761659; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chung, H.Y., Volatile components in crabmeats of Charybdis feriatus, J. Agric. Food Chem., 47, 1999, 2280-2287.) NIST Spectra nist ri
      1746 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; CAS no: 761659; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Shigematsu, H.; Shiratsuchi, H.; Osajima, Y., Comparison of the odor concentrates by SDE and adsorptive column method from green tea infusion, J. Agric. Food Chem., 43, 1995, 1616-1620.) NIST Spectra nist ri
      1767 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; End time: 60 min; CAS no: 761659; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shiratsuchi, H.; Shimoda, M.; Imayoshi, K.; Noda, K.; Osajima, Y., Volatile flavor compounds in spray-dried skim milk powder, J. Agric. Food Chem., 42, 1994, 984-988., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; End time: 60 min; CAS no: 761659; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shiratsuchi, H.; Shimoda, M.; Imayoshi, K.; Noda, K.; Osajima, Y., Off-flavor compounds in spray-dried skim milk powder, J. Agric. Food Chem., 42, 1994, 1323-1327.) 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: 239.9±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 47.7±3.0 kJ/mol
Flash Point: 100.6±0.0 °C
Index of Refraction: 1.438
Molar Refractivity: 47.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 26.35
ACD/KOC (pH 5.5): 361.92
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 26.35
ACD/KOC (pH 7.4): 361.92
Polar Surface Area: 20 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 29.9±3.0 dyne/cm
Molar Volume: 181.7±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0317  (Modified Grain method)
    BP  (exp database):  120 @ 15 mm Hg deg C
    Subcooled liquid VP: 0.0415 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):  1345
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3567.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.877E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -4.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.792
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0997
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3941  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3644  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6682
   Biowin6 (MITI Non-Linear Model):   0.8157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3705
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.53 Pa (0.0415 mm Hg)
  Log Koa (Koawin est  ): 6.792
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.42E-007 
       Octanol/air (Koa) model:  1.52E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.96E-005 
       Mackay model           :  4.34E-005 
       Octanol/air (Koa) model:  0.000122 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.8264 E-12 cm3/molecule-sec
      Half-Life =     0.256 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.069 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.15E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  104.2
      Log Koc:  2.018 

 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 = 0.850 (BCF = 7.078)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1819  hours   (75.78 days)
    Half-Life from Model Lake : 1.994E+004  hours   (831 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.959           6.14         1000       
   Water     31.4            208          1000       
   Soil      67.6            416          1000       
   Sediment  0.101           1.87e+003    0          
     Persistence Time: 273 hr




                    

Click to predict properties on the Chemicalize site






Advertisement