ChemSpider 2D Image | (3-amino-3-phenylpropyl)diethylamine | C13H22N2

(3-amino-3-phenylpropyl)diethylamine

  • Molecular FormulaC13H22N2
  • Average mass206.327 Da
  • Monoisotopic mass206.178299 Da
  • ChemSpider ID21266148

More details:






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

(3-amino-3-phenylpropyl)diethylamine
1,3-Propanediamine, N3,N3-diethyl-1-phenyl- [ACD/Index Name]
113640-41-8 [RN]
N3,N3-Diethyl-1-phenyl-1,3-propandiamin [German] [ACD/IUPAC Name]
N3,N3-Diethyl-1-phenyl-1,3-propanediamine [ACD/IUPAC Name]
N3,N3-Diéthyl-1-phényl-1,3-propanediamine [French] [ACD/IUPAC Name]
N3,N3-Diethyl-1-phenylpropan-1,3-diamin
N3,N3-diethyl-1-phenylpropane-1,3-diamine
N3,N3-Diethyl-1-phenyl-1,3-propanediamine
1,3-Propanediamine, N3,N3-diethyl-1-phenyl-
More...

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

CCRIS 4693 [DBID]
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-32276]
    • Safety:

      20/21/22 Novochemy [NC-32276]
      20/21/36/37/39 Novochemy [NC-32276]
      GHS07; GHS09 Novochemy [NC-32276]
      H332; H403 Novochemy [NC-32276]
      IRRITANT Matrix Scientific 034014
      P301+P310; P337+P313 Novochemy [NC-32276]
      Warning Novochemy [NC-32276]
      Xn Novochemy [NC-32276]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 306.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.6±3.0 kJ/mol
Flash Point: 129.7±19.7 °C
Index of Refraction: 1.524
Molar Refractivity: 66.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): -2.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 29 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 216.5±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00078  (Modified Grain method)
    Subcooled liquid VP: 0.00232 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):  5840
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9022 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.42E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.626E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -7.414  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.584
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7260
   Biowin2 (Non-Linear Model)     :   0.6824
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5349  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3102  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2766
   Biowin6 (MITI Non-Linear Model):   0.1262
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3425
 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):  0.309 Pa (0.00232 mm Hg)
  Log Koa (Koawin est  ): 9.584
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.7E-006 
       Octanol/air (Koa) model:  0.000942 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00035 
       Mackay model           :  0.000775 
       Octanol/air (Koa) model:  0.0701 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.6216 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.894 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000563 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9876
      Log Koc:  3.995 

 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 = 0.968 (BCF = 9.291)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  9.42E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.928E+005  hours   (3.72E+004 days)
    Half-Life from Model Lake :  9.74E+006  hours   (4.058E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       0.00784         1.79         1000       
   Water     20.8            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  0.0997          8.1e+003     0          
     Persistence Time: 1.42e+003 hr




                    

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