ChemSpider 2D Image | (1R,2S)-1-Amino-2-indanol | C9H11NO

(1R,2S)-1-Amino-2-indanol

  • Molecular FormulaC9H11NO
  • Average mass149.190 Da
  • Monoisotopic mass149.084061 Da
  • ChemSpider ID2007154
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(1R,2S)-(+)-cis-1-Amino-2-hydroxyindane
(1R,2S)-(+)-cis-1-amino-2-indanol
(1R,2S)-1-amino-2,3-dihydro-1H-inden-2-ol
(1R,2S)-1-Amino-2-indanol [ACD/IUPAC Name]
(1R,2S)-1-Amino-2-indanol [German] [ACD/IUPAC Name]
(1R,2S)-1-Amino-2-indanol [French] [ACD/IUPAC Name]
(1R,2S)-1-Aminoindan-2-ol
136030-00-7 [RN]
1H-Inden-2-ol, 1-amino-2,3-dihydro-, (1R,2S)- [ACD/Index Name]
Cis-(1R,2S)-1-amino-2-indanol
More...

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

MFCD00216656 [DBID]
08242_FLUKA [DBID]
440841_ALDRICH [DBID]
CCRIS 4693 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 290.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 55.9±3.0 kJ/mol
Flash Point: 129.2±27.3 °C
Index of Refraction: 1.626
Molar Refractivity: 43.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.43
ACD/LogD (pH 5.5): -2.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.31
Polar Surface Area: 46 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 51.7±3.0 dyne/cm
Molar Volume: 123.1±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) =  0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  280.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000171  (Modified Grain method)
    Subcooled liquid VP: 0.000472 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):  3.665e+005
       log Kow used: 0.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6301e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.159E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.38  (KowWin est)
  Log Kaw used:  -9.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0437
   Biowin2 (Non-Linear Model)     :   0.9758
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9790  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7367  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4426
   Biowin6 (MITI Non-Linear Model):   0.3606
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7152
 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):  0.0629 Pa (0.000472 mm Hg)
  Log Koa (Koawin est  ): 9.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.77E-005 
       Octanol/air (Koa) model:  0.001 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00172 
       Mackay model           :  0.0038 
       Octanol/air (Koa) model:  0.0741 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.4828 E-12 cm3/molecule-sec
      Half-Life =     0.221 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.647 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00276 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  61.88
      Log Koc:  1.792 

 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: 0.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.966E+007  hours   (2.069E+006 days)
    Half-Life from Model Lake : 5.418E+008  hours   (2.257E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000335        5.29         1000       
   Water     37.8            360          1000       
   Soil      62.2            720          1000       
   Sediment  0.0707          3.24e+003    0          
     Persistence Time: 587 hr




                    

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