Found 79 results

Search term: MF = 'C_{22}H_{40}N_{2}'
ChemSpider 2D Image | N,N'-DI-SEC-OCTYL-P-PHENYLENEDIAMINE | C22H40N2

N,N'-DI-SEC-OCTYL-P-PHENYLENEDIAMINE

  • Molecular FormulaC22H40N2
  • Average mass332.566 Da
  • Monoisotopic mass332.319153 Da
  • ChemSpider ID7404

More details:

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

1,4-Benzenediamine, N,N'-bis(1-methylheptyl)-
1,4-Benzenediamine, N1,N4-bis(1-methylheptyl)- [ACD/Index Name]
103-96-8 [RN]
203-162-2 [EINECS]
N,N'-Bis(1-methylheptyl)-1,4-benzenediamine
N,N'-Bis-(1-methylheptyl)-1,4-phenylenediamine
N,N'-Di(1-methylheptyl)-p-phenylenediamine
N,N'-Di(2-octanyl)-1,4-benzenediamine [ACD/IUPAC Name]
N,N'-Di(2-octanyl)-1,4-benzènediamine [French] [ACD/IUPAC Name]
N,N'-Di(2-octanyl)-1,4-benzoldiamin [German] [ACD/IUPAC Name]
More...

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

0S97TKV89X [DBID]
MFCD00027305 [DBID]
UNII:0S97TKV89X [DBID]
HSDB 5358 [DBID]
NCIOpen2_007505 [DBID]
NSC 56774 [DBID]
NSC56774 [DBID]
UOP 288 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 456.4±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 257.5±15.8 °C
Index of Refraction: 1.524
Molar Refractivity: 110.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 7.64
ACD/LogD (pH 5.5): 5.38
ACD/BCF (pH 5.5): 1901.38
ACD/KOC (pH 5.5): 1600.43
ACD/LogD (pH 7.4): 6.56
ACD/BCF (pH 7.4): 28846.49
ACD/KOC (pH 7.4): 24280.61
Polar Surface Area: 24 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 35.1±3.0 dyne/cm
Molar Volume: 360.2±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) =  7.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.25E-007  (Modified Grain method)
    BP  (exp database):  190 @ 0.3 mm Hg deg C
    Subcooled liquid VP: 7.62E-006 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):  0.003546
       log Kow used: 7.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.002451 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.479E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.43  (KowWin est)
  Log Kaw used:  -5.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.585
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3386
   Biowin2 (Non-Linear Model)     :   0.1370
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7910  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6893  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1653
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1268
 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):  0.00102 Pa (7.62E-006 mm Hg)
  Log Koa (Koawin est  ): 12.585
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00295 
       Octanol/air (Koa) model:  0.944 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0964 
       Mackay model           :  0.191 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.5420 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.999 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.144 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.212E+005
      Log Koc:  5.793 

 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 = 2.718 (BCF = 522.6)
       log Kow used: 7.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6246  hours   (260.2 days)
    Half-Life from Model Lake : 6.829E+004  hours   (2845 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.0718          2            1000       
   Water     3.88            360          1000       
   Soil      29.1            720          1000       
   Sediment  67              3.24e+003    0          
     Persistence Time: 1.24e+003 hr

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