ChemSpider 2D Image | 3,5-Diethyltoluene-2,4-diamine | C11H18N2

3,5-Diethyltoluene-2,4-diamine

  • Molecular FormulaC11H18N2
  • Average mass178.274 Da
  • Monoisotopic mass178.147003 Da
  • ChemSpider ID67535

More details:






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

1,3-Benzenediamine, 2,4-diethyl-6-methyl- [ACD/Index Name]
1,3-DIAMINO-2,4-DIETHYL-6-METHYLBENZENE
2,4-Diethyl-6-methyl-1,3-benzenediamine [ACD/IUPAC Name]
2,4-Diéthyl-6-méthyl-1,3-benzènediamine [French] [ACD/IUPAC Name]
2,4-Diethyl-6-methyl-1,3-benzoldiamin [German] [ACD/IUPAC Name]
2,4-diethyl-6-methylbenzene-1,3-diamine
2095-02-5 [RN]
218-256-9 [EINECS]
3,5-Diethyltoluene-2,4-diamine
(3-amino-2,6-diethyl-4-methyl-phenyl)amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

P34Q686WFH [DBID]
UNII:P34Q686WFH [DBID]
UNII-P34Q686WFH [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 315.6±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.7±3.0 kJ/mol
Flash Point: 171.6±26.0 °C
Index of Refraction: 1.581
Molar Refractivity: 58.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 13.76
ACD/KOC (pH 5.5): 212.45
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 17.38
ACD/KOC (pH 7.4): 268.41
Polar Surface Area: 52 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 175.9±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.94E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000417 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):  695.3
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  151.62 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-meta)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-009  atm-m3/mole
   Group Method:   2.62E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.341E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -7.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.417
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3592
   Biowin2 (Non-Linear Model)     :   0.1672
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3107  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1682  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1945
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5895
 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):  0.0556 Pa (0.000417 mm Hg)
  Log Koa (Koawin est  ): 9.417
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.4E-005 
       Octanol/air (Koa) model:  0.000641 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00195 
       Mackay model           :  0.0043 
       Octanol/air (Koa) model:  0.0488 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.6992 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.480 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00312 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1249
      Log Koc:  3.097 

 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 = 1.019 (BCF = 10.46)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.984E+005  hours   (1.243E+004 days)
    Half-Life from Model Lake : 3.255E+006  hours   (1.356E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       0.0203          2.96         1000       
   Water     20.2            900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  0.106           8.1e+003     0          
     Persistence Time: 1.4e+003 hr




                    

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