ChemSpider 2D Image | 2-Pentyloxy-5-phenylaniline | C17H21NO

2-Pentyloxy-5-phenylaniline

  • Molecular FormulaC17H21NO
  • Average mass255.355 Da
  • Monoisotopic mass255.162308 Da
  • ChemSpider ID2041056

More details:

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

[1,1'-Biphenyl]-3-amine, 4-(pentyloxy)- [ACD/Index Name]
206761-83-3 [RN]
2-Pentyloxy-5-phenylaniline
4-(Pentyloxy)-3-biphenylamin [German] [ACD/IUPAC Name]
4-(Pentyloxy)-3-biphenylamine [ACD/IUPAC Name]
4-(Pentyloxy)-3-biphénylamine [French] [ACD/IUPAC Name]
4-(Pentyloxy)biphenyl-3-amine
[1,1'-BIPHENYL]-3-AMINE,4-(PENTYLOXY)-
[206761-83-3] [RN]
2-pentoxy-5-phenylaniline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02562427 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 413.6±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.6±3.0 kJ/mol
Flash Point: 204.2±20.0 °C
Index of Refraction: 1.564
Molar Refractivity: 80.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.60
ACD/LogD (pH 5.5): 4.83
ACD/BCF (pH 5.5): 2684.33
ACD/KOC (pH 5.5): 9598.89
ACD/LogD (pH 7.4): 4.88
ACD/BCF (pH 7.4): 2995.86
ACD/KOC (pH 7.4): 10712.89
Polar Surface Area: 35 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 247.0±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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.2E-007  (Modified Grain method)
    Subcooled liquid VP: 9.63E-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):  1.486
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.65037 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-008  atm-m3/mole
   Group Method:   5.35E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.402E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -5.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7607
   Biowin2 (Non-Linear Model)     :   0.9666
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7621  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7220  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2538
   Biowin6 (MITI Non-Linear Model):   0.1139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1023
 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):  0.00128 Pa (9.63E-006 mm Hg)
  Log Koa (Koawin est  ): 10.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00234 
       Octanol/air (Koa) model:  0.0173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0778 
       Mackay model           :  0.157 
       Octanol/air (Koa) model:  0.581 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 178.9084 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.717 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.422E+004
      Log Koc:  4.153 

 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 = 3.062 (BCF = 1153)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1750  hours   (72.93 days)
    Half-Life from Model Lake : 1.923E+004  hours   (801.2 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.12            1.43         1000       
   Water     19.2            360          1000       
   Soil      63.3            720          1000       
   Sediment  17.3            3.24e+003    0          
     Persistence Time: 554 hr

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