ChemSpider 2D Image | 4-Amino-3,5-dimethylphenol | C8H11NO

4-Amino-3,5-dimethylphenol

  • Molecular FormulaC8H11NO
  • Average mass137.179 Da
  • Monoisotopic mass137.084061 Da
  • ChemSpider ID69010

More details:

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

221-448-5 [EINECS]
3096-70-6 [RN]
4-Amino-3,5-dimethylphenol [ACD/IUPAC Name]
4-Amino-3,5-dimethylphenol [German] [ACD/IUPAC Name]
4-Amino-3,5-diméthylphénol [French] [ACD/IUPAC Name]
MFCD01741459 [MDL number]
Phenol, 4-amino-3,5-dimethyl- [ACD/Index Name]
"4-AMINO-3,5-DIMETHYLPHENOL"
[3096-70-6] [RN]
1, 3-Dimethyl-2-amino-5-xylenol
More...

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

1S8G005MHP [DBID]
2082260 [DBID]
A4080/0173861 [DBID]
BRN 2082260 [DBID]
CCRIS 4693 [DBID]
NSC 38030 [DBID]
NSC38030 [DBID]
UNII:1S8G005MHP [DBID]
UNII-1S8G005MHP [DBID]
ZINC01670385 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 296.5±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 55.8±3.0 kJ/mol
Flash Point: 133.1±24.0 °C
Index of Refraction: 1.601
Molar Refractivity: 42.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.63
ACD/LogD (pH 5.5): 0.59
ACD/BCF (pH 5.5): 1.55
ACD/KOC (pH 5.5): 44.14
ACD/LogD (pH 7.4): 0.70
ACD/BCF (pH 7.4): 2.02
ACD/KOC (pH 7.4): 57.47
Polar Surface Area: 46 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 122.7±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) =  1.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  275.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000898  (Modified Grain method)
    Subcooled liquid VP: 0.0026 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):  6177
       log Kow used: 1.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4668.3 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 :   2.41E-010  atm-m3/mole
   Group Method:   3.08E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.624E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.34  (KowWin est)
  Log Kaw used:  -8.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.346
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6736
   Biowin2 (Non-Linear Model)     :   0.7714
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6677  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4441  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3099
   Biowin6 (MITI Non-Linear Model):   0.2112
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2954
 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):  0.347 Pa (0.0026 mm Hg)
  Log Koa (Koawin est  ): 9.346
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.65E-006 
       Octanol/air (Koa) model:  0.000545 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000312 
       Mackay model           :  0.000692 
       Octanol/air (Koa) model:  0.0417 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.4120 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000502 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  198.3
      Log Koc:  2.297 

 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 = 0.331 (BCF = 2.145)
       log Kow used: 1.34 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.226E+006  hours   (9.277E+004 days)
    Half-Life from Model Lake : 2.429E+007  hours   (1.012E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.00356         1.28         1000       
   Water     36.1            900          1000       
   Soil      63.8            1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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