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Search term: MF = 'C_{25}H_{29}N'
ChemSpider 2D Image | 2,2'',4,4'',5',6,6''-Heptamethyl-1,1':3',1''-terphenyl-2'-amine | C25H29N

2,2'',4,4'',5',6,6''-Heptamethyl-1,1':3',1''-terphenyl-2'-amine

  • Molecular FormulaC25H29N
  • Average mass343.504 Da
  • Monoisotopic mass343.230011 Da
  • ChemSpider ID9156040

More details:

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

[1,1':3',1''-Terphenyl]-2'-amine, 2,2'',4,4'',5',6,6''-heptamethyl- [ACD/Index Name]
2,2'',4,4'',5',6,6''-Heptamethyl-1,1':3',1''-terphenyl-2'-amin [German] [ACD/IUPAC Name]
2,2'',4,4'',5',6,6''-Heptamethyl-1,1':3',1''-terphenyl-2'-amine [ACD/IUPAC Name]
2,2'',4,4'',5',6,6''-Heptaméthyl-1,1':3',1''-terphényl-2'-amine [French] [ACD/IUPAC Name]
2',4',5,6'-tetramethyl-3-(2,4,6-trimethylphenyl)-[1,1'-biphenyl]-2-amine
216983-30-1 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 421.1±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.5±3.0 kJ/mol
Flash Point: 205.2±15.4 °C
Index of Refraction: 1.590
Molar Refractivity: 113.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.93
ACD/LogD (pH 5.5): 6.82
ACD/BCF (pH 5.5): 88070.59
ACD/KOC (pH 5.5): 116867.36
ACD/LogD (pH 7.4): 6.87
ACD/BCF (pH 7.4): 98025.64
ACD/KOC (pH 7.4): 130077.45
Polar Surface Area: 26 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 336.2±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) =  8.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-010  (Modified Grain method)
    Subcooled liquid VP: 1.85E-008 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):  0.0004242
       log Kow used: 8.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00020727 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-008  atm-m3/mole
   Group Method:   2.23E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.833E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.44  (KowWin est)
  Log Kaw used:  -6.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.478
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7329
   Biowin2 (Non-Linear Model)     :   0.5655
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7811  (months      )
   Biowin4 (Primary Survey Model) :   2.7640  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1280
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6167
 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):  2.47E-006 Pa (1.85E-008 mm Hg)
  Log Koa (Koawin est  ): 14.478
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22 
       Octanol/air (Koa) model:  73.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.6874 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.696 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.114E+006
      Log Koc:  6.325 

 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 = 2.844 (BCF = 698.1)
       log Kow used: 8.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.866E+004  hours   (2028 days)
    Half-Life from Model Lake :  5.31E+005  hours   (2.213E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0279          3.39         1000       
   Water     1.36            1.44e+003    1000       
   Soil      31.7            2.88e+003    1000       
   Sediment  66.9            1.3e+004     0          
     Persistence Time: 4.87e+003 hr

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