ChemSpider 2D Image | Cianopramine | C20H23N3

Cianopramine

  • Molecular FormulaC20H23N3
  • Average mass305.417 Da
  • Monoisotopic mass305.189209 Da
  • ChemSpider ID43782

More details:






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

3-cyanoimipramine
5-(3-(Dimethylamino)propyl)-10,11-dihydro-5H-dibenz[b,f]azepine-3-carbonitrile
5-[3-(Dimethylamino)propyl]-10,11-dihydro-5H-dibenzo[b,f]azepin-3-carbonitril [German] [ACD/IUPAC Name]
5-[3-(Dimethylamino)propyl]-10,11-dihydro-5H-dibenzo[b,f]azepine-3-carbonitrile [ACD/IUPAC Name]
5-[3-(Diméthylamino)propyl]-10,11-dihydro-5H-dibenzo[b,f]azépine-3-carbonitrile [French] [ACD/IUPAC Name]
5H-Dibenz[b,f]azepine-3-carbonitrile, 5-[3-(dimethylamino)propyl]-10,11-dihydro- [ACD/Index Name]
66834-24-0 [RN]
Cianopramina [Spanish] [INN]
Cianopramine [INN] [Wiki]
Cianopraminum [Latin]
More...

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

02MNR4P2PM [DBID]
Ro-112465 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 456.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 193.7±18.0 °C
Index of Refraction: 1.621
Molar Refractivity: 94.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 1.47
ACD/BCF (pH 5.5): 1.43
ACD/KOC (pH 5.5): 6.16
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 16.32
ACD/KOC (pH 7.4): 70.32
Polar Surface Area: 30 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 54.0±5.0 dyne/cm
Molar Volume: 267.5±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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.66E-008  (Modified Grain method)
    Subcooled liquid VP: 1.64E-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):  0.6302
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2756 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.76E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.972E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -8.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.959
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6080
   Biowin2 (Non-Linear Model)     :   0.5060
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7825  (months      )
   Biowin4 (Primary Survey Model) :   2.6288  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1993
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3064
 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):  0.000219 Pa (1.64E-006 mm Hg)
  Log Koa (Koawin est  ): 12.959
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0137 
       Octanol/air (Koa) model:  2.23 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.331 
       Mackay model           :  0.523 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 293.6083 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.229 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.427 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.759E+004
      Log Koc:  4.575 

 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 = 2.808 (BCF = 643)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  9.76E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.048E+007  hours   (4.368E+005 days)
    Half-Life from Model Lake : 1.144E+008  hours   (4.765E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       0.000679        0.874        1000       
   Water     7.66            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  8.69            1.3e+004     0          
     Persistence Time: 3.06e+003 hr




                    

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