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ChemSpider 2D Image | 2-Isopropoxyaniline | C9H13NO

2-Isopropoxyaniline

  • Molecular FormulaC9H13NO
  • Average mass151.206 Da
  • Monoisotopic mass151.099716 Da
  • ChemSpider ID31691

More details:

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

2-(1-Methylethoxy)benzenamine
2-(Propan-2-yloxy)aniline
249-377-5 [EINECS]
29026-74-2 [RN]
2-Isopropoxyanilin [German] [ACD/IUPAC Name]
2-Isopropoxyaniline [ACD/IUPAC Name]
2-Isopropoxyaniline [French] [ACD/IUPAC Name]
386731 [Beilstein]
Benzenamine, 2-(1-methylethoxy)- [ACD/Index Name]
ZR BOY1&1 [WLN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 13517639 [DBID]
BRN 0386731 [DBID]
CCRIS 4693 [DBID]
ZINC02011680 [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: 242.0±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.9±3.0 kJ/mol
    Flash Point: 100.6±13.1 °C
    Index of Refraction: 1.535
    Molar Refractivity: 46.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.97
    ACD/LogD (pH 5.5): 1.71
    ACD/BCF (pH 5.5): 10.65
    ACD/KOC (pH 5.5): 169.69
    ACD/LogD (pH 7.4): 1.87
    ACD/BCF (pH 7.4): 15.52
    ACD/KOC (pH 7.4): 247.35
    Polar Surface Area: 35 Å2
    Polarizability: 18.4±0.5 10-24cm3
    Surface Tension: 36.6±3.0 dyne/cm
    Molar Volume: 149.1±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0201  (Modified Grain method)
    Subcooled liquid VP: 0.0273 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):  1290
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2028.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-007  atm-m3/mole
   Group Method:   5.60E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.100E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -5.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5737
   Biowin2 (Non-Linear Model)     :   0.7690
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6719  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5983  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2829
   Biowin6 (MITI Non-Linear Model):   0.2102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0296
 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):  3.64 Pa (0.0273 mm Hg)
  Log Koa (Koawin est  ): 7.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.24E-007 
       Octanol/air (Koa) model:  3.56E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.98E-005 
       Mackay model           :  6.59E-005 
       Octanol/air (Koa) model:  0.000285 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.2836 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.219 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.78E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  92.78
      Log Koc:  1.967 

 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 = 0.891 (BCF = 7.772)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      129.8  hours   (5.409 days)
    Half-Life from Model Lake :       1519  hours   (63.3 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  percent
    Total to Air:                0.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.161           2.44         1000       
   Water     29.8            900          1000       
   Soil      69.9            1.8e+003     1000       
   Sediment  0.125           8.1e+003     0          
     Persistence Time: 788 hr

    Click to predict properties on the Chemicalize site


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