ChemSpider 2D Image | dorastine | C20H22ClN3

dorastine

  • Molecular FormulaC20H22ClN3
  • Average mass339.862 Da
  • Monoisotopic mass339.150238 Da
  • ChemSpider ID28334

More details:

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

1H-Pyrido[4,3-b]indole, 8-chloro-2,3,4,5-tetrahydro-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]- [ACD/Index Name]
21228-13-7 [RN]
3087NKH40A
8-Chlor-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol [German] [ACD/IUPAC Name]
8-Chloro-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole [ACD/IUPAC Name]
8-Chloro-2-méthyl-5-[2-(6-méthyl-3-pyridinyl)éthyl]-2,3,4,5-tétrahydro-1H-pyrido[4,3-b]indole [French] [ACD/IUPAC Name]
dorastina [Spanish] [INN]
dorastine [INN]
dorastine [French] [INN]
dorastinum [Latin] [INN]
More...

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

2863 [DBID]
NSC306726 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 516.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.8±3.0 kJ/mol
Flash Point: 266.0±30.1 °C
Index of Refraction: 1.647
Molar Refractivity: 99.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.20
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 116.33
ACD/KOC (pH 7.4): 450.39
Polar Surface Area: 21 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 44.7±7.0 dyne/cm
Molar Volume: 274.3±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.53E-009  (Modified Grain method)
    Subcooled liquid VP: 3.19E-007 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):  320.3
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.037 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.77E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.721E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -10.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2075
   Biowin2 (Non-Linear Model)     :   0.0026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5480  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6797  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4179
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3688
 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):  4.25E-005 Pa (3.19E-007 mm Hg)
  Log Koa (Koawin est  ): 14.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0705 
       Octanol/air (Koa) model:  198 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.718 
       Mackay model           :  0.849 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 291.3943 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.428 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.784 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.668E+006
      Log Koc:  6.426 

 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 = 2.596 (BCF = 394.4)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  5.77E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.871E+009  hours   (7.794E+007 days)
    Half-Life from Model Lake : 2.041E+010  hours   (8.503E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       4.3e-006        0.881        1000       
   Water     3.79            4.32e+003    1000       
   Soil      92.9            8.64e+003    1000       
   Sediment  3.35            3.89e+004    0          
     Persistence Time: 8.35e+003 hr

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