ChemSpider 2D Image | DEET | C12H17NO


  • 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]
Benzamide, N,N-diethyl-3-methyl- [ACD/Index Name]
diethyl toluamide
Diethyltoluamide (USP)
Diethyltoluamidum [Latin]
Dietiltoluamida [Spanish] [INN]

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

ENT 20218 [DBID]
32570_FLUKA [DBID]
AI3-22542 [DBID]
AIDS167532 [DBID]
AIDS-167532 [DBID]
BRN 2046711 [DBID]
BRN 4819111 [DBID]
C10935 [DBID]

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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