ChemSpider 2D Image | 29BKE27D17 | C10H9NO

29BKE27D17

  • Molecular FormulaC10H9NO
  • Average mass159.185 Da
  • Monoisotopic mass159.068420 Da
  • ChemSpider ID71766

More details:






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

226-519-4 [EINECS]
29BKE27D17
2-amino-3-hydroxynaphthalene
2-Amino-3-naphthol
2-Naphthalenol, 3-amino- [ACD/Index Name]
2-Naphthol, 3-amino-
3-Amino-2-naphthol [ACD/IUPAC Name]
3-Amino-2-naphthol [German] [ACD/IUPAC Name]
3-Amino-2-naphtol [French] [ACD/IUPAC Name]
5417-63-0 [RN]
More...

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

164267_ALDRICH [DBID]
CCRIS 4693 [DBID]
MFCD00004113 [DBID]
NSC 7941 [DBID]
NSC7941 [DBID]
ZINC00154764 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-37561]
    • Safety:

      20/21/22 Novochemy [NC-37561]
      20/21/36/37/39 Novochemy [NC-37561]
      22-36/37/38 Alfa Aesar B24570
      26-36/37 Alfa Aesar B24570
      26-37 Alfa Aesar A19404
      36/37/38 Alfa Aesar A19404
      GHS07; GHS09 Novochemy [NC-37561]
      H302-H315-H319-H335 Alfa Aesar B24570
      H332; H403 Novochemy [NC-37561]
      Harmful/Irritant SynQuest 4630-1-22
      IRRITANT Matrix Scientific 063963
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B24570
      P332+P313; P305+P351+P338 Novochemy [NC-37561]
      R52/53 Novochemy [NC-37561]
      Warning Alfa Aesar B24570
      Warning Novochemy [NC-37561]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A19404
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar B24570
  • Gas Chromatography

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

Density: 1.3±0.1 g/cm3
Boiling Point: 343.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.1±3.0 kJ/mol
Flash Point: 161.6±23.2 °C
Index of Refraction: 1.742
Molar Refractivity: 50.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.67
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 13.34
ACD/KOC (pH 5.5): 216.94
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 14.37
ACD/KOC (pH 7.4): 233.76
Polar Surface Area: 46 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 64.4±3.0 dyne/cm
Molar Volume: 124.3±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-005  (Modified Grain method)
    Subcooled liquid VP: 8.84E-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):  2118
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1078.6 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 :   1.93E-011  atm-m3/mole
   Group Method:   1.86E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.276E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -9.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.873
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5538
   Biowin2 (Non-Linear Model)     :   0.4378
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7688  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5494  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1944
   Biowin6 (MITI Non-Linear Model):   0.1104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0664
 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):  0.0118 Pa (8.84E-005 mm Hg)
  Log Koa (Koawin est  ): 10.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000255 
       Octanol/air (Koa) model:  0.0183 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00911 
       Mackay model           :  0.02 
       Octanol/air (Koa) model:  0.594 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.1400 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): 0.0145 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4920
      Log Koc:  3.692 

 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 = 0.664 (BCF = 4.616)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.972E+007  hours   (1.655E+006 days)
    Half-Life from Model Lake : 4.333E+008  hours   (1.805E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       0.000374        1.28         1000       
   Water     25.6            360          1000       
   Soil      74.3            720          1000       
   Sediment  0.0727          3.24e+003    0          
     Persistence Time: 682 hr




                    

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