ChemSpider 2D Image | (1R,3S)-1-(Aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol | C16H17NO3

(1R,3S)-1-(Aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol

  • Molecular FormulaC16H17NO3
  • Average mass271.311 Da
  • Monoisotopic mass271.120850 Da
  • ChemSpider ID109076
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(1R,3S)-1-(Aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromen-5,6-diol [German] [ACD/IUPAC Name]
(1R,3S)-1-(Aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol [ACD/IUPAC Name]
(1R,3S)-1-(Aminométhyl)-3-phényl-3,4-dihydro-1H-isochromène-5,6-diol [French] [ACD/IUPAC Name]
1H-2-Benzopyran-5,6-diol, 1-(aminomethyl)-3,4-dihydro-3-phenyl-, (1R,3S)- [ACD/Index Name]
(1R,3S)-1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-2-benzopyran-5,6-diol
(1R,3S)-1-(aminomethyl)-3-phenylisochroman-5,6-diol
(1R,3S)-1-Aminomethyl-3-phenyl-isochroman-5,6-diol
1-(aminomethyl)-3,4-dihydro-5,6-dihydroxy-3-phenyl-1H-2-benzopyran
130465-45-1 [RN]
1-Aminomethyl-3-phenyl-isochroman-5,6-diol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A 68930 [DBID]
A 70108 [DBID]
A 70360 [DBID]
A-68930 [DBID]
A-70108 [DBID]
A-70360 [DBID]
NCGC00025206-01 [DBID]
Tocris-1534 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 469.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 237.8±28.7 °C
Index of Refraction: 1.637
Molar Refractivity: 76.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.01
ACD/LogD (pH 5.5): -1.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.69
Polar Surface Area: 76 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 60.7±3.0 dyne/cm
Molar Volume: 213.1±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-009  (Modified Grain method)
    Subcooled liquid VP: 5.46E-008 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):  1.902e+004
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37230 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 :   4.04E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.440E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -15.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.612
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8392
   Biowin2 (Non-Linear Model)     :   0.7369
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6753  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5056  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0999
   Biowin6 (MITI Non-Linear Model):   0.0452
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4381
 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):  7.28E-006 Pa (5.46E-008 mm Hg)
  Log Koa (Koawin est  ): 17.612
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.412 
       Octanol/air (Koa) model:  1E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.937 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.4561 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.948 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.478E+004
      Log Koc:  4.394 

 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 = 0.709 (BCF = 5.12)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.387E+014  hours   (9.946E+012 days)
    Half-Life from Model Lake : 2.604E+015  hours   (1.085E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       8.64e-010       1.9          1000       
   Water     26.3            900          1000       
   Soil      73.6            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.34e+003 hr




                    

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