ChemSpider 2D Image | BX4025000 | C12H19N

BX4025000

  • Molecular FormulaC12H19N
  • Average mass177.286 Da
  • Monoisotopic mass177.151749 Da
  • ChemSpider ID13859730

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2,6-di(propan-2-yl)aniline
2,6-Diisopropylanilin [German] [ACD/IUPAC Name]
2,6-Diisopropylaniline [ACD/IUPAC Name]
2,6-Diisopropylaniline [French] [ACD/IUPAC Name]
2,6-Diisopropyl-phenylamine
2,6-DIISOPROPYLPHENYLAMINE
24544-04-5 [RN]
246-305-4 [EINECS]
Benzenamine, 2,6-bis(1-methylethyl)- [ACD/Index Name]
BX4025000
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

190BG0089I [DBID]
MFCD00008887 [DBID]
157716_ALDRICH [DBID]
374733_ALDRICH [DBID]
38345_FLUKA [DBID]
BRN 2208763 [DBID]
CCRIS 4693 [DBID]
UNII:190BG0089I [DBID]
UNII-190BG0089I [DBID]
ZINC02014547 [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: 257.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.5±3.0 kJ/mol
Flash Point: 123.9±0.0 °C
Index of Refraction: 1.526
Molar Refractivity: 58.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 104.80
ACD/KOC (pH 5.5): 957.39
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 110.57
ACD/KOC (pH 7.4): 1010.09
Polar Surface Area: 26 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 34.0±3.0 dyne/cm
Molar Volume: 191.9±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) =  3.99
    Log Kow (Exper. database match) =  3.18
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0187  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -45 deg C
    BP  (exp database):  257 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  109.2
       log Kow used: 3.18 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63.565 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.20E-006  atm-m3/mole
   Group Method:   1.14E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.995E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (exp database)
  Log Kaw used:  -3.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.711
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5387
   Biowin2 (Non-Linear Model)     :   0.4350
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5227  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3465  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0338
   Biowin6 (MITI Non-Linear Model):   0.0544
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2090
 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):  2.48 Pa (0.0186 mm Hg)
  Log Koa (Koawin est  ): 6.711
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21E-006 
       Octanol/air (Koa) model:  1.26E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.37E-005 
       Mackay model           :  9.68E-005 
       Octanol/air (Koa) model:  0.000101 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.4325 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.800 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.02E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1138
      Log Koc:  3.056 

 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 = 1.749 (BCF = 56.05)
       log Kow used: 3.18 (expkow database)

 Volatilization from Water:
    Henry LC:  1.14E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      69.74  hours   (2.906 days)
    Half-Life from Model Lake :      872.5  hours   (36.35 days)

 Removal In Wastewater Treatment:
    Total removal:               8.12  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.38  percent
    Total to Air:                0.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0802          1.6          1000       
   Water     18.3            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  0.625           8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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