ChemSpider 2D Image | Tampramine | C23H24N4

Tampramine

  • Molecular FormulaC23H24N4
  • Average mass356.464 Da
  • Monoisotopic mass356.200104 Da
  • ChemSpider ID49631

More details:






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

11-[3-(Dimethylamino)propyl]-6-phenyl-11H-pyrido[2,3-b][1,4]benzodiazepine
11H-Pyrido[2,3-b][1,4]benzodiazepine-11-propanamine, N,N-dimethyl-6-phenyl- [ACD/Index Name]
5827
83166-17-0 [RN]
N,N-Dimethyl-3-(6-phenyl-11H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)-1-propanamin [German] [ACD/IUPAC Name]
N,N-Dimethyl-3-(6-phenyl-11H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)-1-propanamine [ACD/IUPAC Name]
N,N-Diméthyl-3-(6-phényl-11H-pyrido[2,3-b][1,4]benzodiazépin-11-yl)-1-propanamine [French] [ACD/IUPAC Name]
N,N-Dimethyl-3-(6-phenyl-11H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)propan-1-amine
N,N-Dimethyl-6-phenyl-11H-pyrido[2,3-b][1,4]benzodiazepine-11-propanamine
tampramina [Spanish] [INN]
More...

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

47GSE5RM8N [DBID]
UNII:47GSE5RM8N [DBID]
UNII-47GSE5RM8N [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 499.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 255.8±28.7 °C
Index of Refraction: 1.622
Molar Refractivity: 112.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 0.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.71
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 3.58
ACD/KOC (pH 7.4): 19.65
Polar Surface Area: 32 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 43.4±7.0 dyne/cm
Molar Volume: 317.9±7.0 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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-009  (Modified Grain method)
    Subcooled liquid VP: 8.97E-008 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):  2.812
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.603 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.968E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -11.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.921
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1408
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7096  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7436  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3038
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6807
 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):  1.2E-005 Pa (8.97E-008 mm Hg)
  Log Koa (Koawin est  ): 14.921
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.251 
       Octanol/air (Koa) model:  205 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.901 
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 291.3107 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.436 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.927 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.443E+006
      Log Koc:  6.388 

 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 = 2.187 (BCF = 153.8)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.699E+009  hours   (2.791E+008 days)
    Half-Life from Model Lake : 7.309E+010  hours   (3.045E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       4.06e-006       0.881        1000       
   Water     4.35            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.949           3.89e+004    0          
     Persistence Time: 7.88e+003 hr




                    

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