ChemSpider 2D Image | Nefopam | C17H19NO

Nefopam

  • Molecular FormulaC17H19NO
  • Average mass253.339 Da
  • Monoisotopic mass253.146667 Da
  • ChemSpider ID4295

More details:



Featured data source



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

13669-70-0 [RN]
1H-2,5-Benzoxazocine, 3,4,5,6-tetrahydro-5-methyl-1-phenyl- [ACD/Index Name]
237-148-2 [EINECS]
3,4,5,6-Tetrahydro-5-methyl-1-phenyl-1H-2,5-benzoxazocine
3018
4UP8060B7J
5-Methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocin [German] [ACD/IUPAC Name]
5-Methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine [ACD/IUPAC Name]
5-Méthyl-1-phényl-3,4,5,6-tétrahydro-1H-2,5-benzoxazocine [French] [ACD/IUPAC Name]
5-Methyl-1-phenyl-3,4,5,6-tetrahydro-1H-benzo[f][1,4]oxazocine
More...

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

R 738 [DBID]
BAS 00531495 [DBID]
CCRIS 4693 [DBID]
DivK1c_000384 [DBID]
KBio1_000384 [DBID]
KBio2_001856 [DBID]
KBio2_004424 [DBID]
KBio2_006992 [DBID]
KBio3_001884 [DBID]
KBioGR_001501 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-26686]
    • Safety:

      20/21/22 Novochemy [NC-26686]
      20/21/36/37/39 Novochemy [NC-26686]
      GHS07; GHS09 Novochemy [NC-26686]
      H332; H403 Novochemy [NC-26686]
      P332+P313; P305+P351+P338 Novochemy [NC-26686]
      R52/53 Novochemy [NC-26686]
      Warning Novochemy [NC-26686]
    • Chemical Class:

      A member of the class of benzoxazocines that is 3,4,5,6-tetrahydro-1<element>H</element>-2,5-benzoxazocine substituted by phenyl and methyl groups at positions 1 and 5 respectively. ChEBI CHEBI:88318
    • Compound Source:

      synthetic Microsource [01501137]
  • Gas Chromatography
    • Retention Index (Kovats):

      2143 (estimated with error: 89) NIST Spectra mainlib_248452, replib_74654, replib_120843, replib_137109
      2017 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 220 C; CAS no: 13669700; Active phase: SE-30; Carrier gas: N2; Substrate: 1% se-30 on Anachrom ABS(80-100mesh); Data type: Kovats RI; Authors: Musumarra, G.; Scarlata, G.; Romano, G.; Cappello, G.; Clementi, S.; Giulietti, G., Qualitative organic analysis. Part 2. Identification of drugs by principal components analysis of standardized TLC data in four eluent systems and of retention indices on SE 30, J. Anal. Toxicol., 11, 1987, 154-163.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 369.5±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.6±3.0 kJ/mol
Flash Point: 109.0±28.8 °C
Index of Refraction: 1.564
Molar Refractivity: 77.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.92
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 4.75
ACD/KOC (pH 7.4): 33.79
Polar Surface Area: 12 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 238.0±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.1E-006  (Modified Grain method)
    Subcooled liquid VP: 6.79E-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):  573.5
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  255.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.708E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -7.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.305
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2024
   Biowin2 (Non-Linear Model)     :   0.0116
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3978  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1894  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0766
   Biowin6 (MITI Non-Linear Model):   0.0176
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4306
 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):  0.00905 Pa (6.79E-005 mm Hg)
  Log Koa (Koawin est  ): 10.305
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000331 
       Octanol/air (Koa) model:  0.00495 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0118 
       Mackay model           :  0.0258 
       Octanol/air (Koa) model:  0.284 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.6509 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.946 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0188 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9006
      Log Koc:  3.955 

 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 = 1.649 (BCF = 44.52)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.852E+005  hours   (2.855E+004 days)
    Half-Life from Model Lake : 7.475E+006  hours   (3.115E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       0.00936         1.89         1000       
   Water     13.4            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.341           8.1e+003     0          
     Persistence Time: 1.65e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form