InChI=1/C18H24ClN/c1-12(20)17-7-13-6-14(8-17)10-18(9-13,11-17)15-2-4-16(19)5-3-15/h2-5,12-14H,6-11,20H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	2106168
Empirical Formula:	C₁₈H₂₄ClN
Molecular Weight:	289.8429
Nominal Mass:	289 Da
Average Mass:	289.8429 Da
Monoisotopic Mass:	289.159727 Da

Systematic Name:

1-[3-(4-chlorophenyl)tricyclo[3.3.1.1~3,7~]dec-1-yl]ethanamine

SMILES:

Clc1ccc(cc1)C24CC3CC(CC(C2)C3)(C4)C(N)C Copy

InChI:

InChI=1/C18H24ClN/c1-12(20)17-7-13-6-14(8-17)10-18(9-13,11-17)15-2-4-16(19)5-3-15/h2-5,12-14H,6-11,20H2,1H3 Copy

InChIKey:

LVLNLBXCIHLMQX-UHFFFAOYAX

Std. InChI:

InChI=1S/C18H24ClN/c1-12(20)17-7-13-6-14(8-17)10-18(9-13,11-17)15-2-4-16(19)5-3-15/h2-5,12-14H,6-11,20H2,1H3 Copy

Std. InChIKey:

LVLNLBXCIHLMQX-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	5.09	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	1	#H bond donors:	2
#Freely Rotating Bonds:	3	Polar Surface Area:	3.24 Å²
Index of Refraction:	1.604	Molar Refractivity:	84.13 cm³
Molar Volume:	244.3 cm³	Polarizability:	33.35 10^-24cm³
Surface Tension:	49.8 dyne/cm	Density:	1.186 g/cm³
Flash Point:	244.5 °C	Enthalpy of Vaporization:	63.7 kJ/mol
Boiling Point:	387.9 °C at 760 mmHg	Vapour Pressure:	3.2E-06 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.47E-006  (Modified Grain method)
    Subcooled liquid VP: 7.81E-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):  2.135
       log Kow used: 5.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.52394 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.77E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.334E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.65  (KowWin est)
  Log Kaw used:  -4.445  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.095
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2131
   Biowin2 (Non-Linear Model)     :   0.0042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9522  (months      )
   Biowin4 (Primary Survey Model) :   3.0006  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1504
   Biowin6 (MITI Non-Linear Model):   0.0182
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3257
 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):  0.0104 Pa (7.81E-005 mm Hg)
  Log Koa (Koawin est  ): 10.095
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000288 
       Octanol/air (Koa) model:  0.00305 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0103 
       Mackay model           :  0.0225 
       Octanol/air (Koa) model:  0.196 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.7029 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.114 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0164 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.611E+005
      Log Koc:  5.558 

 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 = 3.652 (BCF = 4486)
       log Kow used: 5.65 (estimated)

 Volatilization from Water:
    Henry LC:  8.77E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1138  hours   (47.43 days)
    Half-Life from Model Lake : 1.256E+004  hours   (523.4 days)

 Removal In Wastewater Treatment:
    Total removal:              89.90  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.15  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       0.059           4.23         1000       
   Water     4.53            1.44e+003    1000       
   Soil      44.2            2.88e+003    1000       
   Sediment  51.2            1.3e+004     0          
     Persistence Time: 3.19e+003 hr

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