ChemSpider 2D Image | zelandopam | C15H15NO4

zelandopam

  • Molecular FormulaC15H15NO4
  • Average mass273.284 Da
  • Monoisotopic mass273.100098 Da
  • ChemSpider ID2336394

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(-)-(S)-4-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2,3,4-tetrahydroisoquinoline
(4S)-4-(3,4-Dihydroxyphenyl)-1,2,3,4-tetrahydro-7,8-isochinolindiol [German] [ACD/IUPAC Name]
(4S)-4-(3,4-Dihydroxyphényl)-1,2,3,4-tétrahydro-7,8-isoquinoléinediol [French] [ACD/IUPAC Name]
(4S)-4-(3,4-Dihydroxyphenyl)-1,2,3,4-tetrahydro-7,8-isoquinolinediol [ACD/IUPAC Name]
139233-53-7 [RN]
7,8-Isoquinolinediol, 4-(3,4-dihydroxyphenyl)-1,2,3,4-tetrahydro-, (4S)- [ACD/Index Name]
IR6XYD8SAX
zelandopam [INN]
zelandopam [Spanish] [INN]
zélandopam [French] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7948 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 539.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.8±3.0 kJ/mol
Flash Point: 229.7±20.7 °C
Index of Refraction: 1.703
Molar Refractivity: 73.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 0.23
ACD/LogD (pH 5.5): -2.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.95
Polar Surface Area: 93 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 75.0±3.0 dyne/cm
Molar Volume: 190.2±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) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-011  (Modified Grain method)
    Subcooled liquid VP: 2.53E-009 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):  6.82e+004
       log Kow used: 1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6252.8 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 :   6.18E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.782E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -21.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.767
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2892
   Biowin2 (Non-Linear Model)     :   0.9884
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7703  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5870  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1847
   Biowin6 (MITI Non-Linear Model):   0.0618
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6504
 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):  3.37E-007 Pa (2.53E-009 mm Hg)
  Log Koa (Koawin est  ): 22.767
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.89 
       Octanol/air (Koa) model:  1.44E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.3548 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.616 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.927E+005
      Log Koc:  5.466 

 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 = 0.199 (BCF = 1.582)
       log Kow used: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  6.18E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.566E+020  hours   (6.526E+018 days)
    Half-Life from Model Lake : 1.709E+021  hours   (7.119E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       6.38e-014       1.23         1000       
   Water     33              360          1000       
   Soil      66.9            720          1000       
   Sediment  0.0689          3.24e+003    0          
     Persistence Time: 621 hr

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