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ChemSpider 2D Image | 4-Isobutoxyaniline | C10H15NO

4-Isobutoxyaniline

  • Molecular FormulaC10H15NO
  • Average mass165.232 Da
  • Monoisotopic mass165.115356 Da
  • ChemSpider ID4217115

More details:

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

4-(2-methylpropoxy)aniline
4-Isobutoxyanilin [German] [ACD/IUPAC Name]
4-Isobutoxyaniline [ACD/IUPAC Name]
4-Isobutoxyaniline [French] [ACD/IUPAC Name]
4-Isobutoxy-phenylamine
Benzenamine, 4-(2-methylpropoxy)- [ACD/Index Name]
(4-isobutoxyphenyl)amine
[5198-04-9] [RN]
4-(2-METHYLPROPOXY)ANILINE|4-(2-METHYLPROPOXY)ANILINE
4-(2-methylpropoxy)phenylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01009861 [DBID]
09.04.5198 [DBID]
ASN 16154320 [DBID]
ZINC05000139 [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: 271.1±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 50.9±3.0 kJ/mol
    Flash Point: 117.9±13.1 °C
    Index of Refraction: 1.528
    Molar Refractivity: 51.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.15
    ACD/LogD (pH 5.5): 1.75
    ACD/BCF (pH 5.5): 11.44
    ACD/KOC (pH 5.5): 179.32
    ACD/LogD (pH 7.4): 1.90
    ACD/BCF (pH 7.4): 16.47
    ACD/KOC (pH 7.4): 258.11
    Polar Surface Area: 35 Å2
    Polarizability: 20.2±0.5 10-24cm3
    Surface Tension: 36.3±3.0 dyne/cm
    Molar Volume: 165.6±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00661  (Modified Grain method)
    Subcooled liquid VP: 0.0113 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):  424.4
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  643.78 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:   5.73E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.386E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -4.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.527
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5670
   Biowin2 (Non-Linear Model)     :   0.7318
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6409  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5781  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2905
   Biowin6 (MITI Non-Linear Model):   0.2143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0556
 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):  1.51 Pa (0.0113 mm Hg)
  Log Koa (Koawin est  ): 7.527
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E-006 
       Octanol/air (Koa) model:  8.26E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.19E-005 
       Mackay model           :  0.000159 
       Octanol/air (Koa) model:  0.00066 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.2474 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.197 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000116 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  167.6
      Log Koc:  2.224 

 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 = 1.269 (BCF = 18.56)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      132.7  hours   (5.527 days)
    Half-Life from Model Lake :       1555  hours   (64.79 days)

 Removal In Wastewater Treatment:
    Total removal:               3.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  percent
    Total to Air:                0.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.129           2.39         1000       
   Water     22.5            900          1000       
   Soil      77.2            1.8e+003     1000       
   Sediment  0.206           8.1e+003     0          
     Persistence Time: 924 hr

    Click to predict properties on the Chemicalize site


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