ChemSpider 2D Image | (2E)-N,N-Diisopropyl-3-phenyl-2-propen-1-amine | C15H23N

(2E)-N,N-Diisopropyl-3-phenyl-2-propen-1-amine

  • Molecular FormulaC15H23N
  • Average mass217.350 Da
  • Monoisotopic mass217.183044 Da
  • ChemSpider ID13077428

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N,N-Diisopropyl-3-phenyl-2-propen-1-amin [German] [ACD/IUPAC Name]
(2E)-N,N-Diisopropyl-3-phenyl-2-propen-1-amine [ACD/IUPAC Name]
(2E)-N,N-Diisopropyl-3-phényl-2-propén-1-amine [French] [ACD/IUPAC Name]
2-Propen-1-amine, N,N-bis(1-methylethyl)-3-phenyl-, (2E)- [ACD/Index Name]
(2E)-3-Phenyl-N,N-di(propan-2-yl)prop-2-en-1-amine
(E)-3-phenyl-N,N-di(propan-2-yl)prop-2-en-1-amine
173948-30-6 [RN]
87462-12-2 [RN]
Cinnamyl-diisopropyl-amine
N,N-Bis(1-methylethyl)-3-phenyl-2-propen-1-amine
More...

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

Density: 0.9±0.1 g/cm3
Boiling Point: 302.4±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.3±3.0 kJ/mol
Flash Point: 124.7±18.9 °C
Index of Refraction: 1.532
Molar Refractivity: 73.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.25
ACD/LogD (pH 7.4): 0.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.42
Polar Surface Area: 3 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 33.1±3.0 dyne/cm
Molar Volume: 237.5±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00498  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  72.47
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.855 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.67E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.965E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -3.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.894
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5669
   Biowin2 (Non-Linear Model)     :   0.3772
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4860  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2510  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0161
   Biowin6 (MITI Non-Linear Model):   0.0260
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2688
 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):  0.664 Pa (0.00498 mm Hg)
  Log Koa (Koawin est  ): 7.894
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.52E-006 
       Octanol/air (Koa) model:  1.92E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000163 
       Mackay model           :  0.000361 
       Octanol/air (Koa) model:  0.00154 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.6725 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 177.2725 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.756 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.724 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.000262 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.98E+004
      Log Koc:  4.297 

 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 = 2.635 (BCF = 431.4)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  6.67E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      130.9  hours   (5.455 days)
    Half-Life from Model Lake :       1552  hours   (64.66 days)

 Removal In Wastewater Treatment:
    Total removal:              47.03  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.38  percent
    Total to Air:                0.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0477          1.1          1000       
   Water     15.7            900          1000       
   Soil      76.3            1.8e+003     1000       
   Sediment  7.96            8.1e+003     0          
     Persistence Time: 1.13e+003 hr

Click to predict properties on the Chemicalize site


Advertisement