ChemSpider 2D Image | SJ6090000 | C7H9NO

SJ6090000

  • Molecular FormulaC7H9NO
  • Average mass123.152 Da
  • Monoisotopic mass123.068413 Da
  • ChemSpider ID16837

More details:

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

220-618-6 [EINECS]
2835-95-2 [RN]
3-Hydroxy-4-methylaniline
4-Amino-2-hydroxytoluene
5-Amino-2-Methyl Phenol
5-Amino-2-methylphenol [ACD/IUPAC Name]
5-Amino-2-methylphenol [German] [ACD/IUPAC Name]
5-Amino-2-méthylphénol [French] [ACD/IUPAC Name]
5-Amino-o-cresol
Phenol, 5-amino-2-methyl- [ACD/Index Name]
More...

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

MFCD00043922 [DBID]
UBB8XEB10B [DBID]
08334_FLUKA [DBID]
225088_ALDRICH [DBID]
AIDS019905 [DBID]
AIDS-019905 [DBID]
BRN 2802317 [DBID]
CCRIS 4582 [DBID]
CCRIS 4693 [DBID]
HSDB 7152 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 268.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.7±3.0 kJ/mol
Flash Point: 116.3±21.8 °C
Index of Refraction: 1.616
Molar Refractivity: 37.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.80
ACD/LogD (pH 5.5): 0.98
ACD/BCF (pH 5.5): 3.18
ACD/KOC (pH 5.5): 76.69
ACD/LogD (pH 7.4): 1.04
ACD/BCF (pH 7.4): 3.63
ACD/KOC (pH 7.4): 87.44
Polar Surface Area: 46 Å2
Polarizability: 14.7±0.5 10-24cm3
Surface Tension: 52.0±3.0 dyne/cm
Molar Volume: 106.4±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) =  0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00308  (Modified Grain method)
    Subcooled liquid VP: 0.00662 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):  2.058e+004
       log Kow used: 0.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14050 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 :   2.19E-010  atm-m3/mole
   Group Method:   2.87E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.425E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.79  (KowWin est)
  Log Kaw used:  -8.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.838
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6256
   Biowin2 (Non-Linear Model)     :   0.6982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7736  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5328  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3184
   Biowin6 (MITI Non-Linear Model):   0.2497
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0191
 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):  0.883 Pa (0.00662 mm Hg)
  Log Koa (Koawin est  ): 8.838
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.4E-006 
       Octanol/air (Koa) model:  0.000169 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000123 
       Mackay model           :  0.000272 
       Octanol/air (Koa) model:  0.0133 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2760 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000197 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  119.9
      Log Koc:  2.079 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.264E+006  hours   (9.433E+004 days)
    Half-Life from Model Lake :  2.47E+007  hours   (1.029E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00629         1.28         1000       
   Water     36.4            360          1000       
   Soil      63.5            720          1000       
   Sediment  0.0704          3.24e+003    0          
     Persistence Time: 585 hr

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