ChemSpider 2D Image | CHEMBRDG-BB 5555095 | C15H23NO

CHEMBRDG-BB 5555095

  • Molecular FormulaC15H23NO
  • Average mass233.349 Da
  • Monoisotopic mass233.177963 Da
  • ChemSpider ID2128204

More details:






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

(2-Methoxy-benzyl)-(2-methyl-cyclohexyl)-amine
355382-41-1 [RN]
Benzenemethanamine, 2-methoxy-N-(2-methylcyclohexyl)- [ACD/Index Name]
CHEMBRDG-BB 5555095
N-(2-Methoxybenzyl)-2-methylcyclohexanamin [German] [ACD/IUPAC Name]
N-(2-Methoxybenzyl)-2-methylcyclohexanamine [ACD/IUPAC Name]
N-(2-Méthoxybenzyl)-2-méthylcyclohexanamine [French] [ACD/IUPAC Name]
(2-methoxybenzyl)(2-methylcyclohexyl)amine
[(2-methoxyphenyl)methyl](2-methylcyclohexyl)amine
2-methyl-N-{[2-(methyloxy)phenyl]methyl}cyclohexanamine
More...

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

AG-690/11822654 [DBID]
BAS 01125225 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 331.0±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.4±3.0 kJ/mol
Flash Point: 140.8±10.4 °C
Index of Refraction: 1.526
Molar Refractivity: 71.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 0.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.43
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 1.58
ACD/KOC (pH 7.4): 9.40
Polar Surface Area: 21 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 37.2±5.0 dyne/cm
Molar Volume: 233.8±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000121  (Modified Grain method)
    Subcooled liquid VP: 0.000505 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):  62.83
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  92.812 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.913E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -5.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.405
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9222
   Biowin2 (Non-Linear Model)     :   0.9549
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6498  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6315  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3282
   Biowin6 (MITI Non-Linear Model):   0.1100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2420
 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):  0.0673 Pa (0.000505 mm Hg)
  Log Koa (Koawin est  ): 9.405
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.46E-005 
       Octanol/air (Koa) model:  0.000624 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00161 
       Mackay model           :  0.00355 
       Octanol/air (Koa) model:  0.0475 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.7648 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.952 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00258 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2832
      Log Koc:  3.452 

 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 = 2.614 (BCF = 410.7)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4660  hours   (194.2 days)
    Half-Life from Model Lake : 5.096E+004  hours   (2123 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.82  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.074           1.9          1000       
   Water     15.9            900          1000       
   Soil      76.5            1.8e+003     1000       
   Sediment  7.52            8.1e+003     0          
     Persistence Time: 1.16e+003 hr




                    

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