ChemSpider 2D Image | 1-(3-aminophenyl)-3-methyl-1-butyn-3-ol | C11H13NO

1-(3-aminophenyl)-3-methyl-1-butyn-3-ol

  • Molecular FormulaC11H13NO
  • Average mass175.227 Da
  • Monoisotopic mass175.099716 Da
  • ChemSpider ID100609

More details:

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

1-(3-aminophenyl)-3-methyl-1-butyn-3-ol
2-Methyl-4-(3-aminophenyl)-3-butyn-2-ol
3-Butyn-2-ol, 4-(3-aminophenyl)-2-methyl- [ACD/Index Name]
4-(3-Aminophenyl)-2-methyl-3-butin-2-ol [German] [ACD/IUPAC Name]
4-(3-Aminophenyl)-2-methyl-3-butyn-2-ol [ACD/IUPAC Name]
4-(3-Aminophényl)-2-méthyl-3-butyn-2-ol [French] [ACD/IUPAC Name]
4-(3-Aminophenyl)-2-methylbut-3-yn-2-ol
69088-96-6 [RN]
MFCD06200785 [MDL number]
[69088-96-6] [RN]
More...

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

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

Density: 1.1±0.1 g/cm3
Boiling Point: 340.2±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.6±3.0 kJ/mol
Flash Point: 159.5±23.7 °C
Index of Refraction: 1.592
Molar Refractivity: 53.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.74
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 9.56
ACD/KOC (pH 5.5): 173.57
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 9.85
ACD/KOC (pH 7.4): 178.90
Polar Surface Area: 46 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 52.6±5.0 dyne/cm
Molar Volume: 156.9±5.0 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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.98E-006  (Modified Grain method)
    Subcooled liquid VP: 4.9E-005 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):  4537
       log Kow used: 1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34769 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.547E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -9.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.433
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2464
   Biowin2 (Non-Linear Model)     :   0.0427
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4649  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3331  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1344
   Biowin6 (MITI Non-Linear Model):   0.0551
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3168
 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):  0.00653 Pa (4.9E-005 mm Hg)
  Log Koa (Koawin est  ): 10.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000459 
       Octanol/air (Koa) model:  0.00665 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0163 
       Mackay model           :  0.0354 
       Octanol/air (Koa) model:  0.347 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.1155 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.582 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0259 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.82
      Log Koc:  1.503 

 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 = 0.298 (BCF = 1.987)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.306E+007  hours   (1.794E+006 days)
    Half-Life from Model Lake : 4.697E+008  hours   (1.957E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.000222        3.15         1000       
   Water     36.5            900          1000       
   Soil      63.4            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.12e+003 hr

Click to predict properties on the Chemicalize site


Advertisement