ChemSpider 2D Image | (+/-)-2-amino-6,7-dihydroxytetralin | C10H13NO2

(±)-2-amino-6,7-dihydroxytetralin

  • Molecular FormulaC10H13NO2
  • Average mass179.216 Da
  • Monoisotopic mass179.094635 Da
  • ChemSpider ID3041

More details:






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

(±)-2-amino-6,7-dihydroxytetralin
2,3-Naphthalenediol, 6-amino-5,6,7,8-tetrahydro- [ACD/Index Name]
2-AMINO-6,7-DIHYDROXYTETRALIN, (±)-
2-AMINO-6,7-DIHYDROXYTETRALIN, (R)-
2-AMINO-6,7-DIHYDROXYTETRALIN, (S)-
53463-78-8 [RN]
6-Amino-2,3-dihydroxy-5,6,7,8-tetrahydronaphthalene
6-Amino-5,6,7,8-tétrahydro-2,3-naphtalènediol [French] [ACD/IUPAC Name]
6-Amino-5,6,7,8-tetrahydro-2,3-naphthalenediol [ACD/IUPAC Name]
6-Amino-5,6,7,8-tetrahydro-2,3-naphthalindiol [German] [ACD/IUPAC Name]
More...

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

UNII:ZTM7UYI7VX [DBID]
ZTM7UYI7VX [DBID]
2083S21OIE [DBID]
AMX06GS9XD [DBID]
KBio2_002511 [DBID]
KBio2_005079 [DBID]
KBio2_007647 [DBID]
KBio3_002989 [DBID]
KBioGR_002511 [DBID]
KBioSS_002519 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 385.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.9±3.0 kJ/mol
Flash Point: 187.0±27.9 °C
Index of Refraction: 1.635
Molar Refractivity: 50.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.75
ACD/LogD (pH 5.5): -2.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 66 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 61.1±3.0 dyne/cm
Molar Volume: 140.7±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) =  1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-006  (Modified Grain method)
    Subcooled liquid VP: 2.62E-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):  1.916e+005
       log Kow used: 1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4872e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.68E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.335E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  -12.634  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.864
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1570
   Biowin2 (Non-Linear Model)     :   0.9895
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7906  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5748  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2779
   Biowin6 (MITI Non-Linear Model):   0.1350
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6598
 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):  0.00349 Pa (2.62E-005 mm Hg)
  Log Koa (Koawin est  ): 13.864
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000859 
       Octanol/air (Koa) model:  17.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0301 
       Mackay model           :  0.0643 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.7441 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.054 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0472 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5987
      Log Koc:  3.777 

 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 = 0.247 (BCF = 1.766)
       log Kow used: 1.23 (estimated)

 Volatilization from Water:
    Henry LC:  5.68E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.38E+011  hours   (5.75E+009 days)
    Half-Life from Model Lake : 1.505E+012  hours   (6.272E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       1.28e-007       2.11         1000       
   Water     32.4            360          1000       
   Soil      67.6            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 626 hr




                    

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