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ChemSpider 2D Image | Metapramine | C16H18N2

Metapramine

  • Molecular FormulaC16H18N2
  • Average mass238.327 Da
  • Monoisotopic mass238.147003 Da
  • ChemSpider ID59127

More details:



Featured data source



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

10,11-Dihydro-5-methyl-10-(methylamino)-5H-dibenz[b,f]azepine
10,11-Dihydro-N,5-dimethyl-5H-dibenz[b,f]azepin-10-amine
21730-16-5 [RN]
303954M7YF
3673
5H-Dibenz[b,f]azepin-10-amine, 10,11-dihydro-N,5-dimethyl- [ACD/Index Name]
Metapramine [INN]
N,5-Dimethyl-10,11-dihydro-5H-dibenzo[b,f]azepin-10-amin [German] [ACD/IUPAC Name]
N,5-Dimethyl-10,11-dihydro-5H-dibenzo[b,f]azepin-10-amine [ACD/IUPAC Name]
N,5-Diméthyl-10,11-dihydro-5H-dibenzo[b,f]azépin-10-amine [French] [ACD/IUPAC Name]
More...

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

RP 19560 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 350.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.5±3.0 kJ/mol
Flash Point: 140.7±18.9 °C
Index of Refraction: 1.633
Molar Refractivity: 75.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 0.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.28
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 7.55
ACD/KOC (pH 7.4): 52.08
Polar Surface Area: 15 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 48.5±5.0 dyne/cm
Molar Volume: 211.1±5.0 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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000104 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):  13.81
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  129.51 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.430E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -6.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6373
   Biowin2 (Non-Linear Model)     :   0.2867
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3673  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1906  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0473
   Biowin6 (MITI Non-Linear Model):   0.0129
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0728
 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):  0.0139 Pa (0.000104 mm Hg)
  Log Koa (Koawin est  ): 10.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000216 
       Octanol/air (Koa) model:  0.0126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00775 
       Mackay model           :  0.017 
       Octanol/air (Koa) model:  0.503 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 288.8701 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.659 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.438E+004
      Log Koc:  4.158 

 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 = 2.181 (BCF = 151.9)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.463E+005  hours   (1.443E+004 days)
    Half-Life from Model Lake : 3.778E+006  hours   (1.574E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       0.0129          0.889        1000       
   Water     13.4            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  1.71            8.1e+003     0          
     Persistence Time: 1.5e+003 hr




                    

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