ChemSpider 2D Image | 4-HYDROXY-N-PROPARGYL-1(R)-AMINOINDAN | C12H13NO

4-HYDROXY-N-PROPARGYL-1(R)-AMINOINDAN

  • Molecular FormulaC12H13NO
  • Average mass187.238 Da
  • Monoisotopic mass187.099716 Da
  • ChemSpider ID4591891

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1R)-1-[(E)-2-Propen-1-ylidenamino]-4-indanol [German] [ACD/IUPAC Name]
(1R)-1-[(E)-2-Propen-1-ylideneamino]-4-indanol [ACD/IUPAC Name]
(1R)-1-[(E)-2-Propén-1-ylidèneamino]-4-indanol [French] [ACD/IUPAC Name]
1H-Inden-4-ol, 2,3-dihydro-1-[(1E)-2-propen-1-ylideneamino]-, (1R)- [ACD/Index Name]
4-HYDROXY-N-PROPARGYL-1(R)-AMINOINDAN
(1R)-1-[(E)-(prop-2-en-1-ylidene)amino]-2,3-dihydro-1H-inden-4-ol
(1R)-1-[(E)-prop-2-en-1-ylideneamino]-2,3-dihydro-1H-inden-4-ol
RM2

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

Density: 1.1±0.1 g/cm3
Boiling Point: 336.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.2±3.0 kJ/mol
Flash Point: 207.7±17.1 °C
Index of Refraction: 1.579
Molar Refractivity: 56.5±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 83.87
ACD/KOC (pH 5.5): 794.43
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 97.07
ACD/KOC (pH 7.4): 919.44
Polar Surface Area: 33 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 39.6±7.0 dyne/cm
Molar Volume: 169.8±7.0 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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-005  (Modified Grain method)
    Subcooled liquid VP: 3.79E-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):  45.62
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9131 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.805E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -4.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8171
   Biowin2 (Non-Linear Model)     :   0.8127
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9454  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7070  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3546
   Biowin6 (MITI Non-Linear Model):   0.1884
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1613
 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):  0.00505 Pa (3.79E-005 mm Hg)
  Log Koa (Koawin est  ): 7.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000594 
       Octanol/air (Koa) model:  1.25E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.021 
       Mackay model           :  0.0453 
       Octanol/air (Koa) model:  0.001 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 278.2083 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.681 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    35.597500 E-17 cm3/molecule-sec
      Half-Life =     0.032 Days (at 7E11 mol/cm3)
      Half-Life =     46.358 Min
   Fraction sorbed to airborne particulates (phi): 0.0332 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  328.4
      Log Koc:  2.516 

 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 = 2.047 (BCF = 111.3)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      451.5  hours   (18.81 days)
    Half-Life from Model Lake :       5040  hours   (210 days)

 Removal In Wastewater Treatment:
    Total removal:              14.80  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.52  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0436          0.421        1000       
   Water     24.5            360          1000       
   Soil      74.2            720          1000       
   Sediment  1.26            3.24e+003    0          
     Persistence Time: 463 hr

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