ChemSpider 2D Image | N-Cyclohexyl-N'-phenyl-1,4-benzenediamine | C18H22N2

N-Cyclohexyl-N'-phenyl-1,4-benzenediamine

  • Molecular FormulaC18H22N2
  • Average mass266.381 Da
  • Monoisotopic mass266.178314 Da
  • ChemSpider ID83143

More details:






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

1,4-Benzenediamine, N1-cyclohexyl-N4-phenyl- [ACD/Index Name]
101-87-1 [RN]
202-984-9 [EINECS]
N-Cyclohexyl-N'-phenyl-1,4-benzenediamine [ACD/IUPAC Name]
N-Cyclohexyl-N'-phényl-1,4-benzènediamine [French] [ACD/IUPAC Name]
N-Cyclohexyl-N'-phenyl-1,4-benzoldiamin [German] [ACD/IUPAC Name]
N-Cyclohexyl-N'-phenylbenzene-1,4-diamine
N-Cyclohexyl-N'-phenyl-p-phenylenediamine
[101-87-1]
1,4-Benzenediamine, N-cyclohexyl-N'-phenyl-
More...

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

T29JGK5V4R [DBID]
BRN 1978859 [DBID]
UNII:T29JGK5V4R [DBID]
UNII-T29JGK5V4R [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 440.2±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.7±3.0 kJ/mol
Flash Point: 275.9±15.8 °C
Index of Refraction: 1.647
Molar Refractivity: 86.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 135.33
ACD/KOC (pH 5.5): 772.48
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 555.65
ACD/KOC (pH 7.4): 3171.67
Polar Surface Area: 24 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 48.6±3.0 dyne/cm
Molar Volume: 237.4±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-006  (Modified Grain method)
    Subcooled liquid VP: 1.55E-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):  2.083
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6544 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.087E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -7.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.858
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2813
   Biowin2 (Non-Linear Model)     :   0.0579
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3626  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2515  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2107
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9209
 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):  0.00207 Pa (1.55E-005 mm Hg)
  Log Koa (Koawin est  ): 11.858
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00145 
       Octanol/air (Koa) model:  0.177 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0498 
       Mackay model           :  0.104 
       Octanol/air (Koa) model:  0.934 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 234.3610 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.548 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0769 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.94E+004
      Log Koc:  4.288 

 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 = 2.874 (BCF = 747.7)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.457E+005  hours   (2.69E+004 days)
    Half-Life from Model Lake : 7.044E+006  hours   (2.935E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       0.00838         1.1          1000       
   Water     10.6            900          1000       
   Soil      78.5            1.8e+003     1000       
   Sediment  10.9            8.1e+003     0          
     Persistence Time: 1.8e+003 hr




                    

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