ChemSpider 2D Image | DEET | C12H17NO

DEET

  • Molecular FormulaC12H17NO
  • Average mass191.270 Da
  • Monoisotopic mass191.131012 Da
  • ChemSpider ID4133

More details:



Featured data source



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

134-62-3 [RN]
205-149-7 [EINECS]
6685
Benzamide, N,N-diethyl-3-methyl- [ACD/Index Name]
DETA
diethyl toluamide
Diethyl-m-toluamide
Diethyltoluamidum [Latin]
More...

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

ENT 20218 [DBID]
32570_FLUKA [DBID]
36542_RIEDEL [DBID]
442541_SUPELCO [DBID]
AI3-22542 [DBID]
AIDS167532 [DBID]
AIDS-167532 [DBID]
BRN 2046711 [DBID]
BRN 4819111 [DBID]
C10935 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents,strong acids, strong bases. Hydrolyzes slowly in water. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 1950 mg kg-1, SKN-RBT LD50 3180 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      22-36/38-52/53 Alfa Aesar A17486
      61 Alfa Aesar A17486
      GHS07 Biosynth Q-200985
      H302; H315; H319; H412 Biosynth Q-200985
      H302-H315-H319-H412 Alfa Aesar A17486
      P273; P305+P351+P338 Biosynth Q-200985
      P280-P273-P305+P351+P338-P362-P301+P312-P501a Alfa Aesar A17486
      Safety glasses, gloves, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A17486
      Warning Biosynth Q-200985
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A17486
    • Target Organs:

      AChE inhibitor TargetMol T0731
    • Chemical Class:

      A monocarboxylic acid amide resulting from the formal condensation of the carboxy group of <ital>m</ital>-toluic acid with the nitrogen of diethylamine. It is the most widely used insect repellent wor ldwide. ChEBI CHEBI:7071
    • Compound Source:

      synthetic; DEET Microsource [01601020]
      synthetic; DEET; Microsource [01601020]
    • Bio Activity:

      AChE TargetMol T0731
      Anti-infection MedChem Express HY-B0978
      Anti-infection; MedChem Express HY-B0978
      Antiparasitic MedChem Express HY-B0978
      DEET is the most common active ingredient in insect repellents. MedChem Express http://www.medchemexpress.com/Lobeline-hydrochloride.html, HY-B0978
      DEET is the most common active ingredient in insect repellents. It is intended to provide protection against mosquitoes, ticks, fleas, chiggers, leeches, and many other biting insects. MedChem Express HY-B0978
      Neuroscience TargetMol T0731
  • Gas Chromatography
    • Retention Index (Kovats):

      1505 (estimated with error: 83) NIST Spectra mainlib_232629, replib_125579, replib_246118, replib_71133
      1571 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 134623; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb G HP (80-100 mesh); Data type: Kovats RI; Authors: Ramsey, J.D.; Lee, T.D.; Osselton, M.D.; Moffat, A.C., Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analyses, J. Chromatogr., 184, 1980, 185-206.) NIST Spectra nist ri
    • Retention Index (Lee):

      269.36 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 134623; Active phase: Methyl Silicone; Data type: Lee RI; Authors: Eckel, W.P.; Ross, B.; Isensee, R.K., Pentobarbital found in ground water, Ground Water, 31(5), 1993, 801-804.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1583 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 134623; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) 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: 297.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.7±3.0 kJ/mol
Flash Point: 141.7±13.3 °C
Index of Refraction: 1.517
Molar Refractivity: 58.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.96
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 29.49
ACD/KOC (pH 5.5): 392.24
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 29.49
ACD/KOC (pH 7.4): 392.24
Polar Surface Area: 20 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 36.0±3.0 dyne/cm
Molar Volume: 194.0±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) =  2.26
    Log Kow (Exper. database match) =  2.18
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00331  (Modified Grain method)
    MP  (exp database):  -45 deg C
    BP  (exp database):  290 deg C
    VP  (exp database):  2.00E-03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  666
       log Kow used: 2.18 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  173.52 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.251E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (exp database)
  Log Kaw used:  -6.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9213
   Biowin2 (Non-Linear Model)     :   0.9724
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6474  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7087  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4437
   Biowin6 (MITI Non-Linear Model):   0.3954
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5924
 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):  0.267 Pa (0.002 mm Hg)
  Log Koa (Koawin est  ): 8.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E-005 
       Octanol/air (Koa) model:  4.37E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000406 
       Mackay model           :  0.000899 
       Octanol/air (Koa) model:  0.00348 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.3083 E-12 cm3/molecule-sec
      Half-Life =     0.423 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.072 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000653 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  536.6
      Log Koc:  2.730 

 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 = 0.979 (BCF = 9.519)
       log Kow used: 2.18 (expkow database)

 Volatilization from Water:
    Henry LC:  2.08E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.893E+004  hours   (1622 days)
    Half-Life from Model Lake : 4.248E+005  hours   (1.77E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       0.136           10.1         1000       
   Water     22.1            900          1000       
   Soil      77.7            1.8e+003     1000       
   Sediment  0.108           8.1e+003     0          
     Persistence Time: 1.26e+003 hr




                    

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