ChemSpider 2D Image | Meptazinol | C15H23NO

Meptazinol

  • Molecular FormulaC15H23NO
  • Average mass233.349 Da
  • Monoisotopic mass233.177963 Da
  • ChemSpider ID37469

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Featured data source



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

(±)-3-(3-ethyl-1-methylhexahydro-1H-azepin-3-yl)phenol
18Y7S5JKZD
1-Methyl-3-ethyl-3-(m-hydroxyphenyl)hexahydro-1H-azepine
259-109-9 [EINECS]
261-683-0 [EINECS]
3-(3-Ethyl-1-methyl-3-azepanyl)phenol [ACD/IUPAC Name]
3-(3-Ethyl-1-methyl-3-azepanyl)phenol [German] [ACD/IUPAC Name]
3-(3-Éthyl-1-méthyl-3-azépanyl)phénol [French] [ACD/IUPAC Name]
3-(3-Ethyl-1-methylazepan-3-yl)phenol
3605
More...

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

WY 22811 [DBID]
8I45T5OPPZ [DBID]
BRN 1462600 [DBID]
Prestwick0_001004 [DBID]
Prestwick1_001004 [DBID]
SPBio_003008 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 354.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.4±3.0 kJ/mol
Flash Point: 160.6±24.6 °C
Index of Refraction: 1.524
Molar Refractivity: 71.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 0.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.22
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 3.17
ACD/KOC (pH 7.4): 20.22
Polar Surface Area: 23 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 35.9±3.0 dyne/cm
Molar Volume: 233.9±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.72E-006  (Modified Grain method)
    Subcooled liquid VP: 6.64E-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):  686.2
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2540.4 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 :   7.40E-010  atm-m3/mole
   Group Method:   1.44E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.454E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -7.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.289
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3631
   Biowin2 (Non-Linear Model)     :   0.0341
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2729  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1093  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2467
   Biowin6 (MITI Non-Linear Model):   0.1159
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6072
 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):  0.00885 Pa (6.64E-005 mm Hg)
  Log Koa (Koawin est  ): 11.289
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000339 
       Octanol/air (Koa) model:  0.0478 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0121 
       Mackay model           :  0.0264 
       Octanol/air (Koa) model:  0.793 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.7524 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.765 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0192 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.891E+004
      Log Koc:  4.590 

 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 = 2.200 (BCF = 158.6)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.211E+006  hours   (2.588E+005 days)
    Half-Life from Model Lake : 6.776E+007  hours   (2.823E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       0.00105         1.53         1000       
   Water     11.3            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.56            8.1e+003     0          
     Persistence Time: 1.84e+003 hr




                    

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