ChemSpider 2D Image | CX9869375 | C11H17N

CX9869375

  • Molecular FormulaC11H17N
  • Average mass163.259 Da
  • Monoisotopic mass163.136093 Da
  • ChemSpider ID60045

More details:






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

202-089-3 [EINECS]
91-67-8 [RN]
Benzenamine, N,N-diethyl-3-methyl- [ACD/Index Name]
CX9869375
MFCD00035795 [MDL number]
m-Methyl(diethylamino)benzene
N,N-Diethyl-3-methylanilin [German] [ACD/IUPAC Name]
N,N-Diethyl-3-methylaniline [ACD/IUPAC Name]
N,N-Diéthyl-3-méthylaniline [French] [ACD/IUPAC Name]
N,N-Diethyl-m-toluidine
More...

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

AI3-28462 [DBID]
CCRIS 4693 [DBID]
NSC 96629 [DBID]
NSC96629 [DBID]
ZINC01626902 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 243.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.1±3.0 kJ/mol
Flash Point: 98.4±11.7 °C
Index of Refraction: 1.531
Molar Refractivity: 54.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 11.18
ACD/KOC (pH 5.5): 82.10
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 187.33
ACD/KOC (pH 7.4): 1375.62
Polar Surface Area: 3 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 176.7±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  229.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0742  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  231-232 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  45.76
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  188.71 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.483E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -2.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.866
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5192
   Biowin2 (Non-Linear Model)     :   0.2778
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5087  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2557  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3156
   Biowin6 (MITI Non-Linear Model):   0.2072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0994
 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):  9.35 Pa (0.0701 mm Hg)
  Log Koa (Koawin est  ): 5.866
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.21E-007 
       Octanol/air (Koa) model:  1.8E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.16E-005 
       Mackay model           :  2.57E-005 
       Octanol/air (Koa) model:  1.44E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.8430 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.589 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.86E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  466.1
      Log Koc:  2.668 

 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 = 2.149 (BCF = 141)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  0.000167 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.783  hours
    Half-Life from Model Lake :      170.2  hours   (7.093 days)

 Removal In Wastewater Treatment:
    Total removal:              24.07  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    17.61  percent
    Total to Air:                6.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0815          1.18         1000       
   Water     12.6            900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  1.47            8.1e+003     0          
     Persistence Time: 959 hr




                    

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