InChI=1/C18H28N2O2/c1-3-20-17(14-7-5-4-6-8-14)13(2)22-18(21)15-9-11-16(19)12-10-15/h9-14,17,20H,3-8,19H2,1-2H3

Inherent Properties, Identifiers and References

ChemSpider ID:	372050
Empirical Formula:	C₁₈H₂₈N₂O₂
Molecular Weight:	304.4271
Nominal Mass:	304 Da
Average Mass:	304.4271 Da
Monoisotopic Mass:	304.215078 Da

Systematic Name:

2-cyclohexyl-2-(ethylamino)-1-methylethyl 4-aminobenzoate

SMILES:

O=C(OC(C(NCC)C1CCCCC1)C)c2ccc(N)cc2 Copy

InChI:

InChI=1/C18H28N2O2/c1-3-20-17(14-7-5-4-6-8-14)13(2)22-18(21)15-9-11-16(19)12-10-15/h9-14,17,20H,3-8,19H2,1-2H3 Copy

InChIKey:

AAHFSQZVCCRFLB-UHFFFAOYAX

Std. InChI:

InChI=1S/C18H28N2O2/c1-3-20-17(14-7-5-4-6-8-14)13(2)22-18(21)15-9-11-16(19)12-10-15/h9-14,17,20H,3-8,19H2,1-2H3 Copy

Std. InChIKey:

AAHFSQZVCCRFLB-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

ACD/Labs
EPI Summary
NMRShiftDB

ACD/LogP:	4.36	# of Rule of 5 Violations:	0
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:	4	#H bond donors:	3
#Freely Rotating Bonds:	8	Polar Surface Area:	32.78 Å²
Index of Refraction:	1.542	Molar Refractivity:	89.93 cm³
Molar Volume:	285.3 cm³	Polarizability:	35.65 10^-24cm³
Surface Tension:	42.9 dyne/cm	Density:	1.066 g/cm³
Flash Point:	230.9 °C	Enthalpy of Vaporization:	71.85 kJ/mol
Boiling Point:	458.2 °C at 760 mmHg	Vapour Pressure:	1.4E-08 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-007  (Modified Grain method)
    Subcooled liquid VP: 5.5E-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):  21.06
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  125.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.106E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -9.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.585
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6969
   Biowin2 (Non-Linear Model)     :   0.8774
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5561  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5724  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1186
   Biowin6 (MITI Non-Linear Model):   0.0286
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4998
 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):  0.000733 Pa (5.5E-006 mm Hg)
  Log Koa (Koawin est  ): 13.585
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00409 
       Octanol/air (Koa) model:  9.44 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.129 
       Mackay model           :  0.247 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.9393 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.606 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.188 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8559
      Log Koc:  3.932 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.569E-005  L/mol-sec
  Kb Half-Life at pH 8:     394.359  years  
  Kb Half-Life at pH 7:    3943.592  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.679 (BCF = 477.6)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.548E+007  hours   (2.729E+006 days)
    Half-Life from Model Lake : 7.144E+008  hours   (2.977E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       0.000127        1.21         1000       
   Water     10.3            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  6               8.1e+003     0          
     Persistence Time: 1.96e+003 hr

SimBioSys LASSO