ChemSpider 2D Image | noracymethadol | C22H29NO2

noracymethadol

  • Molecular FormulaC22H29NO2
  • Average mass339.471 Da
  • Monoisotopic mass339.219818 Da
  • ChemSpider ID14400

More details:

Featured data source
The Merck Index Online

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

Noracetylmethadol
1477-39-0 [RN]
216-027-8 [EINECS]
5633-25-0 [RN]
6-(Methylamino)-4,4-diphenyl-3-heptanyl acetate [ACD/IUPAC Name]
6-(Methylamino)-4,4-diphenyl-3-heptanyl-acetat [German] [ACD/IUPAC Name]
6-(Methylamino)-4,4-diphenylheptan-3-yl acetate
Acétate de 6-(méthylamino)-4,4-diphényl-3-heptanyle [French] [ACD/IUPAC Name]
a-dl-3-Acetoxy-4,4-diphenyl-6-methylaminoheptane
a-dl-3-Acetoxy-6-methylamino-4,4-diphenylheptane
More...

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

1213 [DBID]
NIH 7667 [DBID]
DEA No. 9633 [DBID]
Y4G2SI35XZ [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 455.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.5±3.0 kJ/mol
Flash Point: 229.0±28.7 °C
Index of Refraction: 1.529
Molar Refractivity: 102.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 1.23
ACD/KOC (pH 5.5): 5.35
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 3.41
ACD/KOC (pH 7.4): 14.79
Polar Surface Area: 38 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 331.3±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-007  (Modified Grain method)
    Subcooled liquid VP: 5.03E-006 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):  4.273
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1466 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.188E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -7.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.199
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9862
   Biowin2 (Non-Linear Model)     :   0.9948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4455  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4865  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2281
   Biowin6 (MITI Non-Linear Model):   0.0587
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2650
 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):  0.000671 Pa (5.03E-006 mm Hg)
  Log Koa (Koawin est  ): 12.199
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00447 
       Octanol/air (Koa) model:  0.388 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.139 
       Mackay model           :  0.264 
       Octanol/air (Koa) model:  0.969 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.6826 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.250 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.201 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.938E+005
      Log Koc:  5.468 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.805E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.829  years  
  Kb Half-Life at pH 7:      78.287  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.116 (BCF = 1307)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.651E+005  hours   (3.188E+004 days)
    Half-Life from Model Lake : 8.346E+006  hours   (3.478E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              76.39  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.73  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       0.00916         2.5          1000       
   Water     8.74            900          1000       
   Soil      72.9            1.8e+003     1000       
   Sediment  18.3            8.1e+003     0          
     Persistence Time: 2.08e+003 hr

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