ChemSpider 2D Image | (3R)-3-(PROP-2-YNYLAMINO)INDAN-5-OL | C12H13NO

(3R)-3-(PROP-2-YNYLAMINO)INDAN-5-OL

  • Molecular FormulaC12H13NO
  • Average mass187.238 Da
  • Monoisotopic mass187.099716 Da
  • ChemSpider ID4451284

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3R)-3-(2-Propin-1-ylamino)-5-indanol [German] [ACD/IUPAC Name]
(3R)-3-(2-Propyn-1-ylamino)-5-indanol [ACD/IUPAC Name]
(3R)-3-(2-Propyn-1-ylamino)-5-indanol [French] [ACD/IUPAC Name]
(3R)-3-(PROP-2-YNYLAMINO)INDAN-5-OL
1H-Inden-5-ol, 2,3-dihydro-3-(2-propyn-1-ylamino)-, (3R)- [ACD/Index Name]
5-HYDROXY-N-PROPARGYL-1(R)-AMINOINDAN
(3R)-3-(prop-2-yn-1-ylamino)-2,3-dihydro-1H-inden-5-ol
(3R)-3-[(prop-2-yn-1-yl)amino]-2,3-dihydro-1H-inden-5-ol
479206-03-6 [RN]
RHP
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

PH7 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 365.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.5±3.0 kJ/mol
Flash Point: 168.6±18.5 °C
Index of Refraction: 1.610
Molar Refractivity: 55.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.53
ACD/LogD (pH 5.5): 0.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.68
ACD/LogD (pH 7.4): 1.74
ACD/BCF (pH 7.4): 11.19
ACD/KOC (pH 7.4): 174.68
Polar Surface Area: 32 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 54.1±5.0 dyne/cm
Molar Volume: 159.8±5.0 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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-006  (Modified Grain method)
    Subcooled liquid VP: 1.85E-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):  2332
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1501.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols
       Propargyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.212E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -7.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.954
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9710
   Biowin2 (Non-Linear Model)     :   0.9294
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9698  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7503  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4694
   Biowin6 (MITI Non-Linear Model):   0.2139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7510
 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):  0.00247 Pa (1.85E-005 mm Hg)
  Log Koa (Koawin est  ): 8.954
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00122 
       Octanol/air (Koa) model:  0.000221 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0421 
       Mackay model           :  0.0887 
       Octanol/air (Koa) model:  0.0174 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 311.4185 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.729 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.206750 E-17 cm3/molecule-sec
      Half-Life =     0.140 Days (at 7E11 mol/cm3)
      Half-Life =      3.351 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0654 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  181.6
      Log Koc:  2.259 

 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 = 0.506 (BCF = 3.206)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.932E+005  hours   (3.305E+004 days)
    Half-Life from Model Lake : 8.653E+006  hours   (3.606E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.0172          0.662        1000       
   Water     30.1            360          1000       
   Soil      69.8            720          1000       
   Sediment  0.0743          3.24e+003    0          
     Persistence Time: 577 hr

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