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ChemSpider 2D Image | 28021LMQ3D | C10H15NO

28021LMQ3D

  • Molecular FormulaC10H15NO
  • Average mass165.232 Da
  • Monoisotopic mass165.115356 Da
  • ChemSpider ID64143

More details:






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

1199-46-8 [RN]
214-844-4 [EINECS]
28021LMQ3D
2-Amino-4-(2-methyl-2-propanyl)phenol [ACD/IUPAC Name]
2-Amino-4-(2-methyl-2-propanyl)phenol [German] [ACD/IUPAC Name]
2-Amino-4-(2-méthyl-2-propanyl)phénol [French] [ACD/IUPAC Name]
2-Amino-4-tert-butylphenol
Phenol, 2-amino-4-(1,1-dimethylethyl)- [ACD/Index Name]
[1199-46-8]
2-amino-4-
More...

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

MFCD00007698 [DBID]
193283_ALDRICH [DBID]
ChemDiv3_000677 [DBID]
EU-0067744 [DBID]
MLS000036528 [DBID]
NSC23803 [DBID]
SMR000034103 [DBID]
ZINC03074877 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 274.9±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.4±3.0 kJ/mol
Flash Point: 120.1±25.4 °C
Index of Refraction: 1.561
Molar Refractivity: 50.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 21.70
ACD/KOC (pH 5.5): 296.88
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 26.53
ACD/KOC (pH 7.4): 362.91
Polar Surface Area: 46 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 156.8±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.28E-005  (Modified Grain method)
    MP  (exp database):  161 deg C
    Subcooled liquid VP: 0.00107 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):  469.5
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1136.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.12E-010  atm-m3/mole
   Group Method:   5.87E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.982E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -7.679  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.189
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3670
   Biowin2 (Non-Linear Model)     :   0.1131
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5433  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3872  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2206
   Biowin6 (MITI Non-Linear Model):   0.1030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2202
 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):  0.143 Pa (0.00107 mm Hg)
  Log Koa (Koawin est  ): 10.189
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E-005 
       Octanol/air (Koa) model:  0.00379 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000759 
       Mackay model           :  0.00168 
       Octanol/air (Koa) model:  0.233 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.9094 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.783 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00122 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  528.4
      Log Koc:  2.723 

 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 = 1.229 (BCF = 16.95)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.282E+006  hours   (5.342E+004 days)
    Half-Life from Model Lake : 1.399E+007  hours   (5.828E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       0.00458         1.57         1000       
   Water     16.4            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  0.136           8.1e+003     0          
     Persistence Time: 1.58e+003 hr




                    

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