ChemSpider 2D Image | diisopropylethylamine | C8H19N

diisopropylethylamine

  • Molecular FormulaC8H19N
  • Average mass129.243 Da
  • Monoisotopic mass129.151749 Da
  • ChemSpider ID73565

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

230-392-0 [EINECS]
2-Propanamine, N-ethyl-N- (1-methylethyl)-
2-Propanamine, N-ethyl-N-(1-methylethyl)- [ACD/Index Name]
5SIQ15721L
7087-68-5 [RN]
DIEA
diisopropylethyl amine
diisopropylethylamine [Wiki]
Di-isopropylethylamine [Dutch]
DIPEA
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4124745 [DBID]
03440_FLUKA [DBID]
387649_SIAL [DBID]
496219_SIAL [DBID]
550043_SIAL [DBID]
67994_FLUKA [DBID]
CCRIS 4693 [DBID]
NSC 147491 [DBID]
NSC147491 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 126.5±0.0 °C at 760 mmHg
Vapour Pressure: 11.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.4±3.0 kJ/mol
Flash Point: 10.6±0.0 °C
Index of Refraction: 1.421
Molar Refractivity: 42.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): -0.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 3 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 23.4±3.0 dyne/cm
Molar Volume: 168.6±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  114.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -68.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  11.7  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  126.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9334
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13321 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.132E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -2.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4808
   Biowin2 (Non-Linear Model)     :   0.2593
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6588  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3733  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1929
   Biowin6 (MITI Non-Linear Model):   0.1521
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9423
 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):  1.45E+003 Pa (10.9 mm Hg)
  Log Koa (Koawin est  ): 4.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E-009 
       Octanol/air (Koa) model:  8.89E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.46E-008 
       Mackay model           :  1.65E-007 
       Octanol/air (Koa) model:  7.11E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.6066 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.150 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.2E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  266.9
      Log Koc:  2.426 

 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 = 1.107 (BCF = 12.8)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  0.000151 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.568  hours
    Half-Life from Model Lake :      156.1  hours   (6.503 days)

 Removal In Wastewater Treatment:
    Total removal:               9.50  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.50  percent
    Total to Air:                6.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.32            2.3          1000       
   Water     23.7            900          1000       
   Soil      75.8            1.8e+003     1000       
   Sediment  0.15            8.1e+003     0          
     Persistence Time: 586 hr




                    

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