ChemSpider 2D Image | N,N-DIISOPROPYLANILINE | C12H19N

N,N-DIISOPROPYLANILINE

  • Molecular FormulaC12H19N
  • Average mass177.286 Da
  • Monoisotopic mass177.151749 Da
  • ChemSpider ID55265

More details:

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

4107-98-6 [RN]
Benzenamine, N,N-bis(1-methylethyl)- [ACD/Index Name]
MFCD00048277 [MDL number]
N,N-Bis(1-methylethyl)benzenamine
N,N-bis(propan-2-yl)aniline
N,N-Diisopropylanilin [German] [ACD/IUPAC Name]
N,N-Diisopropylaniline [French] [ACD/IUPAC Name]
N,N-DIISOPROPYLANILINE [ACD/IUPAC Name]
"N,N-DIISOPROPYLANILINE"|"N,N-BIS(PROPAN-2-YL)ANILINE"
[4107-98-6] [RN]
More...

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

KEP9PKA41K [DBID]
436860_ALDRICH [DBID]
CCRIS 4693 [DBID]
UNII:KEP9PKA41K [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 241.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.8±3.0 kJ/mol
Flash Point: 97.4±11.7 °C
Index of Refraction: 1.520
Molar Refractivity: 59.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 1.55
ACD/BCF (pH 5.5): 2.58
ACD/KOC (pH 5.5): 16.01
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 80.44
ACD/KOC (pH 7.4): 499.51
Polar Surface Area: 3 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 32.4±3.0 dyne/cm
Molar Volume: 194.2±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  225.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -0.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.1  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  22.3
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  162.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.046E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -1.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.954
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5860
   Biowin2 (Non-Linear Model)     :   0.5168
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5746  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3088  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0413
   Biowin6 (MITI Non-Linear Model):   0.0496
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1477
 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):  12.5 Pa (0.0937 mm Hg)
  Log Koa (Koawin est  ): 5.954
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.4E-007 
       Octanol/air (Koa) model:  2.21E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.67E-006 
       Mackay model           :  1.92E-005 
       Octanol/air (Koa) model:  1.77E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 183.3079 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.700 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.39E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  716.7
      Log Koc:  2.855 

 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 = 2.371 (BCF = 234.8)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  0.000266 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.289  hours
    Half-Life from Model Lake :      158.4  hours   (6.602 days)

 Removal In Wastewater Treatment:
    Total removal:              36.20  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    28.06  percent
    Total to Air:                7.85  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0988          1.4          1000       
   Water     11.2            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  2.59            8.1e+003     0          
     Persistence Time: 969 hr

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