ChemSpider 2D Image | N'-(4-Isopropylbenzyl)-N,N-dimethyl-1,3-propanediamine | C15H26N2

N'-(4-Isopropylbenzyl)-N,N-dimethyl-1,3-propanediamine

  • Molecular FormulaC15H26N2
  • Average mass234.380 Da
  • Monoisotopic mass234.209595 Da
  • ChemSpider ID1508573

More details:






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

1,3-Propanediamine, N1,N1-dimethyl-N3-[[4-(1-methylethyl)phenyl]methyl]- [ACD/Index Name]
N'-(4-Isopropylbenzyl)-N,N-dimethyl-1,3-propandiamin [German] [ACD/IUPAC Name]
N'-(4-Isopropylbenzyl)-N,N-dimethyl-1,3-propanediamine [ACD/IUPAC Name]
N'-(4-Isopropylbenzyl)-N,N-diméthyl-1,3-propanediamine [French] [ACD/IUPAC Name]
N'-(4-Isopropylbenzyl)-N,N-dimethylpropane-1,3-diamine
406470-45-9 [RN]
diamine [Wiki]
dimethyl[3-({[4-(methylethyl)phenyl]methyl}amino)propyl]amine
N'-(4-Isopropylbenzyl)-N,N-dimethyl-1,3-propane
N'-(4-Isopropyl-benzyl)-N,N-dimethyl-propane-1,3-diamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06403475 [DBID]
MFCD02127680 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 321.3±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.3±3.0 kJ/mol
Flash Point: 102.8±15.5 °C
Index of Refraction: 1.508
Molar Refractivity: 75.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): -1.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 15 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 254.4±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00026  (Modified Grain method)
    Subcooled liquid VP: 0.000915 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):  565.3
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2158.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.418E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -7.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6392
   Biowin2 (Non-Linear Model)     :   0.2983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3760  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1963  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0806
   Biowin6 (MITI Non-Linear Model):   0.0329
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7722
 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):  0.122 Pa (0.000915 mm Hg)
  Log Koa (Koawin est  ): 10.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46E-005 
       Octanol/air (Koa) model:  0.00399 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000887 
       Mackay model           :  0.00196 
       Octanol/air (Koa) model:  0.242 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 171.1019 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.750 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00143 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.019E+004
      Log Koc:  4.305 

 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 = 1.748 (BCF = 56)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.931E+005  hours   (1.638E+004 days)
    Half-Life from Model Lake : 4.289E+006  hours   (1.787E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       0.0137          1.5          1000       
   Water     13.6            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.466           8.1e+003     0          
     Persistence Time: 1.57e+003 hr




                    

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