ChemSpider 2D Image | Ciclindole | C14H18N2

Ciclindole

  • Molecular FormulaC14H18N2
  • Average mass214.306 Da
  • Monoisotopic mass214.147003 Da
  • ChemSpider ID33189

More details:






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

1H-Carbazol-3-amine, 2,3,4,9-tetrahydro-N,N-dimethyl- [ACD/Index Name]
2,3,4,9-Tetrahydro-N,N-dimethyl-1H-carbazol-3-amine
3-(Dimethylamino)-1,2,3,4-tetrahydrocarbazole
32211-97-5 [RN]
3964
Ciclindol [Spanish]
Ciclindole [INN] [Wiki]
Ciclindolum [Latin] [INN]
CXJ7G6BYD7
cyclindole [USAN]
More...

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

D03619 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 364.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.0±3.0 kJ/mol
Flash Point: 174.0±27.9 °C
Index of Refraction: 1.632
Molar Refractivity: 67.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.81
ACD/LogD (pH 5.5): -0.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.56
Polar Surface Area: 19 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 49.1±5.0 dyne/cm
Molar Volume: 190.1±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000111 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):  1539
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  253.66 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.16E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.657E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -7.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.569
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5496
   Biowin2 (Non-Linear Model)     :   0.2491
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3211  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1135  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0558
   Biowin6 (MITI Non-Linear Model):   0.0159
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1038
 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):  0.0148 Pa (0.000111 mm Hg)
  Log Koa (Koawin est  ): 10.569
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000203 
       Octanol/air (Koa) model:  0.0091 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00727 
       Mackay model           :  0.016 
       Octanol/air (Koa) model:  0.421 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 299.5360 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.710 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0116 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.365E+004
      Log Koc:  4.374 

 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 = 1.453 (BCF = 28.36)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  4.16E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.06E+006  hours   (8.585E+004 days)
    Half-Life from Model Lake : 2.248E+007  hours   (9.365E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       0.00304         0.857        1000       
   Water     14.3            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  0.211           8.1e+003     0          
     Persistence Time: 1.65e+003 hr




                    

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