ChemSpider 2D Image | 3-(1,3-Benzoxazol-2-yl)-N-(4-isopropylbenzyl)aniline | C23H22N2O

3-(1,3-Benzoxazol-2-yl)-N-(4-isopropylbenzyl)aniline

  • Molecular FormulaC23H22N2O
  • Average mass342.434 Da
  • Monoisotopic mass342.173218 Da
  • ChemSpider ID1628314

More details:

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

3-(1,3-Benzoxazol-2-yl)-N-(4-isopropylbenzyl)anilin [German] [ACD/IUPAC Name]
3-(1,3-Benzoxazol-2-yl)-N-(4-isopropylbenzyl)aniline [ACD/IUPAC Name]
3-(1,3-Benzoxazol-2-yl)-N-(4-isopropylbenzyl)aniline [French] [ACD/IUPAC Name]
Benzenemethanamine, N-[3-(2-benzoxazolyl)phenyl]-4-(1-methylethyl)- [ACD/Index Name]
(3-Benzooxazol-2-yl-phenyl)-(4-isopropyl-benzyl)-amine
[3-(1,3-benzoxazol-2-yl)phenyl](4-isopropylbenzyl)amine
3-(1,3-benzoxazol-2-yl)-N-[4-(propan-2-yl)benzyl]aniline

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

EU-0008601 [DBID]
ZINC02820738 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 491.5±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8±3.0 kJ/mol
Flash Point: 251.1±25.4 °C
Index of Refraction: 1.648
Molar Refractivity: 107.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.61
ACD/LogD (pH 5.5): 5.83
ACD/BCF (pH 5.5): 15864.21
ACD/KOC (pH 5.5): 35312.22
ACD/LogD (pH 7.4): 5.83
ACD/BCF (pH 7.4): 15905.11
ACD/KOC (pH 7.4): 35403.25
Polar Surface Area: 38 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 295.1±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) =  5.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.39E-010  (Modified Grain method)
    Subcooled liquid VP: 6.13E-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):  0.05415
       log Kow used: 5.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027154 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.43E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.149E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.98  (KowWin est)
  Log Kaw used:  -9.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.560
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4054
   Biowin2 (Non-Linear Model)     :   0.0398
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2326  (months      )
   Biowin4 (Primary Survey Model) :   3.1768  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4303
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8347
 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):  8.17E-006 Pa (6.13E-008 mm Hg)
  Log Koa (Koawin est  ): 15.560
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.367 
       Octanol/air (Koa) model:  891 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.93 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.5335 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.205 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.937E+006
      Log Koc:  6.468 

 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 = 3.902 (BCF = 7980)
       log Kow used: 5.98 (estimated)

 Volatilization from Water:
    Henry LC:  6.43E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.685E+008  hours   (7.021E+006 days)
    Half-Life from Model Lake : 1.838E+009  hours   (7.659E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.07  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.30  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       0.000345        2.41         1000       
   Water     2.45            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  47.1            1.3e+004     0          
     Persistence Time: 5.17e+003 hr

Click to predict properties on the Chemicalize site


Advertisement