ChemSpider 2D Image | N-isopropyl-N-phenyl-p-phenylenediamine | C15H18N2

N-isopropyl-N-phenyl-p-phenylenediamine

  • Molecular FormulaC15H18N2
  • Average mass226.317 Da
  • Monoisotopic mass226.147003 Da
  • ChemSpider ID7292

More details:






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

1,4-Benzenediamine, N1-(1-methylethyl)-N4-phenyl- [ACD/Index Name]
101-72-4 [RN]
202-969-7 [EINECS]
N-(1-methylethyl)-N'-phenylbenzene-1,4-diamine
N-Isopropyl-N'-phenyl-1,4-benzenediamine [ACD/IUPAC Name]
N-Isopropyl-N'-phényl-1,4-benzènediamine [French] [ACD/IUPAC Name]
N-Isopropyl-N'-phenyl-1,4-benzoldiamin [German] [ACD/IUPAC Name]
N-isopropyl-N'-phenyl-1,4-phenylenediamine
n-isopropyl-n'-phenylbenzene-1,4-diamine
N-isopropyl-N'-phenyl-p-phenylenediamine
More...

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

0M7PSL4100 [DBID]
CHEBI:63569 [DBID]
MFCD00026348 [DBID]
BRN 2213195 [DBID]
CCRIS 4833 [DBID]
Enamine_001818 [DBID]
HSDB 5342 [DBID]
NA 4010 [DBID]
NCGC00091826-01 [DBID]
NCI-C56304 [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 378.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.6±3.0 kJ/mol
Flash Point: 230.9±14.9 °C
Index of Refraction: 1.634
Molar Refractivity: 74.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 23.25
ACD/KOC (pH 5.5): 181.93
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 174.49
ACD/KOC (pH 7.4): 1365.56
Polar Surface Area: 24 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 208.3±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.11E-005  (Modified Grain method)
    MP  (exp database):  74 deg C
    BP  (exp database):  161 @ 1 mm Hg deg C
    Subcooled liquid VP: 0.000207 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):  50.32
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.071 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.208E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -7.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.510
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3004
   Biowin2 (Non-Linear Model)     :   0.0980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4511  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3093  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2524
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6852
 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):  0.0276 Pa (0.000207 mm Hg)
  Log Koa (Koawin est  ): 10.510
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000109 
       Octanol/air (Koa) model:  0.00794 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00391 
       Mackay model           :  0.00862 
       Octanol/air (Koa) model:  0.389 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.3766 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.588 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00627 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.265E+004
      Log Koc:  4.102 

 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 = 1.826 (BCF = 66.96)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.117E+005  hours   (2.549E+004 days)
    Half-Life from Model Lake : 6.673E+006  hours   (2.78E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       0.00899         1.18         1000       
   Water     13.1            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.567           8.1e+003     0          
     Persistence Time: 1.62e+003 hr




                    

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