ChemSpider 2D Image | N-(1,3-Dimethylbutyl)-N'-phenyl-1,4-phenylenediamine | C18H24N2

N-(1,3-Dimethylbutyl)-N'-phenyl-1,4-phenylenediamine

  • Molecular FormulaC18H24N2
  • Average mass268.397 Da
  • Monoisotopic mass268.193939 Da
  • ChemSpider ID12553

More details:






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

N-(1,3-Dimethylbutyl)-N'-phenyl-1,4-phenylenediamine
1,4-BENZENEDIAMINE, N-(1,3-DIMETHYLBUTYL)-N'-PHENYL
1,4-Benzenediamine, N1-(1,3-dimethylbutyl)-N4-phenyl- [ACD/Index Name]
212-344-0 [EINECS]
793-24-8 [RN]
Antioxidant 4020
HJD0U67PS1
MFCD00072248 [MDL number]
N-(1,3-dimethylbutyl)-N'-phenylbenzene-1,4-diamine
N-(1,3-dimethylbutyl)-N'-phenyl-p-phenylenediamine
More...

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

BRN 2215491 [DBID]
CCRIS 2352 [DBID]
CCRIS 4801 [DBID]
CD 13 [DBID]
HSDB 5755 [DBID]
NCGC00091548-01 [DBID]
NCI-C56315 [DBID]
UOP 562 [DBID]
UOP 588 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 412.3±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.5±3.0 kJ/mol
Flash Point: 245.8±15.8 °C
Index of Refraction: 1.600
Molar Refractivity: 88.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 133.57
ACD/KOC (pH 5.5): 656.11
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 907.68
ACD/KOC (pH 7.4): 4458.72
Polar Surface Area: 24 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 40.9±3.0 dyne/cm
Molar Volume: 258.2±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) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.93E-006  (Modified Grain method)
    Subcooled liquid VP: 4.49E-005 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):  1.879
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8262 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.266E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -6.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.542
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2804
   Biowin2 (Non-Linear Model)     :   0.0564
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3581  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2486  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3785
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9047
 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):  0.00599 Pa (4.49E-005 mm Hg)
  Log Koa (Koawin est  ): 11.542
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000501 
       Octanol/air (Koa) model:  0.0855 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0178 
       Mackay model           :  0.0385 
       Octanol/air (Koa) model:  0.872 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.4928 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.567 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0282 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.97E+004
      Log Koc:  4.843 

 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 = 2.904 (BCF = 801.1)
       log Kow used: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.855E+005  hours   (1.19E+004 days)
    Half-Life from Model Lake : 3.114E+006  hours   (1.298E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              65.05  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.46  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       0.0148          1.13         1000       
   Water     11.1            900          1000       
   Soil      76.4            1.8e+003     1000       
   Sediment  12.5            8.1e+003     0          
     Persistence Time: 1.68e+003 hr




                    

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