ChemSpider 2D Image | prozapine | C21H27N

prozapine

  • Molecular FormulaC21H27N
  • Average mass293.446 Da
  • Monoisotopic mass293.214355 Da
  • ChemSpider ID64275

More details:

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

1-(3,3-Diphenylpropyl)azepan [German] [ACD/IUPAC Name]
1-(3,3-Diphenylpropyl)azepane [ACD/IUPAC Name]
1-(3,3-Diphénylpropyl)azépane [French] [ACD/IUPAC Name]
1-(3,3-Diphenylpropyl)hexahydro-1H-azepine
1-(3,3-Diphenylpropyl)hexamethylenimine
1,1-Diphenyl-3-hexamethyleneiminopropane
1H-Azepine, 1-(3,3-diphenylpropyl)hexahydro- [ACD/Index Name]
222-325-9 [EINECS]
3426-08-2 [RN]
E9503DM633
More...

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

1619 [DBID]
557575 [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: 428.2±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.3±3.0 kJ/mol
Flash Point: 188.7±22.5 °C
Index of Refraction: 1.553
Molar Refractivity: 94.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.79
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 6.92
ACD/KOC (pH 5.5): 18.70
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 49.00
ACD/KOC (pH 7.4): 132.43
Polar Surface Area: 3 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 293.9±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) =  5.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-006  (Modified Grain method)
    BP  (exp database):  172 @ 1 mm Hg deg C
    Subcooled liquid VP: 1.36E-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):  1.854
       log Kow used: 5.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.45182 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.74E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.291E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.70  (KowWin est)
  Log Kaw used:  -4.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.330
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7134
   Biowin2 (Non-Linear Model)     :   0.6887
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2650  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.0776  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0439
   Biowin6 (MITI Non-Linear Model):   0.0455
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5062
 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):  0.00181 Pa (1.36E-005 mm Hg)
  Log Koa (Koawin est  ): 10.330
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00165 
       Octanol/air (Koa) model:  0.00525 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0564 
       Mackay model           :  0.117 
       Octanol/air (Koa) model:  0.296 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.7554 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.099 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0866 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.158E+006
      Log Koc:  6.064 

 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 = 3.688 (BCF = 4879)
       log Kow used: 5.70 (estimated)

 Volatilization from Water:
    Henry LC:  5.74E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1749  hours   (72.88 days)
    Half-Life from Model Lake : 1.922E+004  hours   (801 days)

 Removal In Wastewater Treatment:
    Total removal:              90.34  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.58  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       0.0474          2.2          1000       
   Water     5.74            900          1000       
   Soil      41.4            1.8e+003     1000       
   Sediment  52.8            8.1e+003     0          
     Persistence Time: 2.12e+003 hr

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