ChemSpider 2D Image | BW9420000 | C10H15NO

BW9420000

  • Molecular FormulaC10H15NO
  • Average mass165.232 Da
  • Monoisotopic mass165.115356 Da
  • ChemSpider ID19170

More details:






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

224-402-2 [EINECS]
4344-55-2 [RN]
4-Butoxyanilin
4-Butoxyanilin [German] [ACD/IUPAC Name]
4-Butoxyaniline [ACD/IUPAC Name]
4-Butoxyaniline [French] [ACD/IUPAC Name]
4-Butyloxyaniline
4-Butyloxybenzenamine
Benzenamine, 4-butoxy- [ACD/Index Name]
BW9420000
More...

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

MFCD00007866 [DBID]
232343_ALDRICH [DBID]
AIDS166526 [DBID]
AIDS-166526 [DBID]
BRN 2084421 [DBID]
CCRIS 4693 [DBID]
NSC 5443 [DBID]
NSC5443 [DBID]
ZINC01686943 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 278.0±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.7±3.0 kJ/mol
Flash Point: 123.6±13.1 °C
Index of Refraction: 1.530
Molar Refractivity: 51.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.34
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 15.57
ACD/KOC (pH 5.5): 220.16
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.65
ACD/KOC (pH 7.4): 334.37
Polar Surface Area: 35 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 165.2±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00314  (Modified Grain method)
    Subcooled liquid VP: 0.00676 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):  367.3
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  384.14 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-007  atm-m3/mole
   Group Method:   4.77E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.859E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -4.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.597
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6755
   Biowin2 (Non-Linear Model)     :   0.9452
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9393  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8472  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4396
   Biowin6 (MITI Non-Linear Model):   0.4110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0352
 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):  0.901 Pa (0.00676 mm Hg)
  Log Koa (Koawin est  ): 7.597
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.33E-006 
       Octanol/air (Koa) model:  9.71E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00012 
       Mackay model           :  0.000266 
       Octanol/air (Koa) model:  0.000776 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.4598 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.217 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000193 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  200
      Log Koc:  2.301 

 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 = 1.325 (BCF = 21.15)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      159.1  hours   (6.629 days)
    Half-Life from Model Lake :       1843  hours   (76.81 days)

 Removal In Wastewater Treatment:
    Total removal:               3.78  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.41  percent
    Total to Air:                0.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.262           2.43         1000       
   Water     26.7            360          1000       
   Soil      72.8            720          1000       
   Sediment  0.23            3.24e+003    0          
     Persistence Time: 444 hr




                    

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