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Search term: MF = 'C_{25}H_{37}NO_{4}'

ChemSpider 2D Image | 1-(Adamantan-1-ylmethoxy)-3-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-2-propanol | C25H37NO4

1-(Adamantan-1-ylmethoxy)-3-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-2-propanol

  • Molecular FormulaC25H37NO4
  • Average mass415.566 Da
  • Monoisotopic mass415.272247 Da
  • ChemSpider ID12263321

More details:






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

1-(Adamantan-1-ylmethoxy)-3-(6,7-dimethoxy-3,4-dihydro-2(1H)-isochinolinyl)-2-propanol [German] [ACD/IUPAC Name]
1-(Adamantan-1-ylméthoxy)-3-(6,7-diméthoxy-3,4-dihydro-2(1H)-isoquinoléinyl)-2-propanol [French] [ACD/IUPAC Name]
1-(Adamantan-1-ylmethoxy)-3-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-2-propanol [ACD/IUPAC Name]
1-(Adamantan-1-ylmethoxy)-3-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)propan-2-ol
2(1H)-Isoquinolineethanol, 3,4-dihydro-6,7-dimethoxy-α-[(tricyclo[3.3.1.13,7]dec-1-ylmethoxy)methyl]- [ACD/Index Name]
1-(Adamantan-1-ylmethoxy)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-propan-2-ol

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

Density: 1.2±0.1 g/cm3
Boiling Point: 568.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.7±3.0 kJ/mol
Flash Point: 297.5±30.1 °C
Index of Refraction: 1.565
Molar Refractivity: 117.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 56.62
ACD/KOC (pH 5.5): 221.06
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1476.31
ACD/KOC (pH 7.4): 5764.10
Polar Surface Area: 51 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 360.4±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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.3E-012  (Modified Grain method)
    Subcooled liquid VP: 2.99E-010 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):  13.12
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3854 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.52E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.375E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -12.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.487
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2904
   Biowin2 (Non-Linear Model)     :   0.0167
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7741  (months      )
   Biowin4 (Primary Survey Model) :   3.0121  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1905
   Biowin6 (MITI Non-Linear Model):   0.0202
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6302
 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):  3.99E-008 Pa (2.99E-010 mm Hg)
  Log Koa (Koawin est  ): 16.487
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  75.3 
       Octanol/air (Koa) model:  7.53E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 198.9109 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.645 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8308
      Log Koc:  3.920 

 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 = 1.607 (BCF = 40.45)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  5.52E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.162E+011  hours   (9.009E+009 days)
    Half-Life from Model Lake : 2.359E+012  hours   (9.828E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              23.33  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.06  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       0.000106        1.29         1000       
   Water     8.71            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.76            1.3e+004     0          
     Persistence Time: 2.89e+003 hr




                    

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