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ChemSpider 2D Image | rebemide | C11H15NO

rebemide

  • Molecular FormulaC11H15NO
  • Average mass177.243 Da
  • Monoisotopic mass177.115356 Da
  • ChemSpider ID14786

More details:






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

1696-17-9 [RN]
216-912-9 [EINECS]
3Y74433ZXI
Benzamide, N,N-diethyl- [ACD/Index Name]
MFCD00026726 [MDL number]
N,N-Diethylbenzamid [German] [ACD/IUPAC Name]
N,N-Diethylbenzamide [ACD/IUPAC Name]
N,N-Diethyl-benzamide
N,N-Diéthylbenzamide [French] [ACD/IUPAC Name]
rebemide
More...

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

AI3-01197 [DBID]
BRN 1909505 [DBID]
NSC 16060 [DBID]
NSC16060 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      21/22 Alfa Aesar L08427
      36/37 Alfa Aesar L08427
      H302-H312 Alfa Aesar L08427
      P280-P301+P312-P312-P363-P322-P501a Alfa Aesar L08427
      Warning Alfa Aesar L08427
      WARNING: Harmful through skin absorbtion or ingestion. Alfa Aesar L08427
      WARNING:Harmful by skin absorption/ingestion, irritates skin Alfa Aesar L08427
  • Gas Chromatography
    • Retention Index (Kovats):

      1392 (estimated with error: 83) NIST Spectra mainlib_47078
    • Retention Index (Normal Alkane):

      1456 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1696179; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) 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: 288.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.8±3.0 kJ/mol
Flash Point: 125.5±9.9 °C
Index of Refraction: 1.518
Molar Refractivity: 53.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.50
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 11.87
ACD/KOC (pH 5.5): 204.50
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 11.87
ACD/KOC (pH 7.4): 204.50
Polar Surface Area: 20 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 177.7±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) =  1.71
    Log Kow (Exper. database match) =  1.25
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00105  (Modified Grain method)
    Subcooled liquid VP: 0.00276 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):  4861
       log Kow used: 1.25 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  539.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.038E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.25  (exp database)
  Log Kaw used:  -6.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.364
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0014
   Biowin2 (Non-Linear Model)     :   0.9932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7753  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8023  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4522
   Biowin6 (MITI Non-Linear Model):   0.4485
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0979
 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):  0.368 Pa (0.00276 mm Hg)
  Log Koa (Koawin est  ): 7.364
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.15E-006 
       Octanol/air (Koa) model:  5.68E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000294 
       Mackay model           :  0.000652 
       Octanol/air (Koa) model:  0.000454 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.7708 E-12 cm3/molecule-sec
      Half-Life =     0.432 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.182 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000473 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  331.3
      Log Koc:  2.520 

 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 = 0.263 (BCF = 1.83)
       log Kow used: 1.25 (expkow database)

 Volatilization from Water:
    Henry LC:  1.88E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.146E+004  hours   (1728 days)
    Half-Life from Model Lake : 4.524E+005  hours   (1.885E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.305           10.4         1000       
   Water     34.4            360          1000       
   Soil      65.2            720          1000       
   Sediment  0.0736          3.24e+003    0          
     Persistence Time: 535 hr




                    

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