ChemSpider 2D Image | CHEMBRDG-BB 5457344 | C17H27NO3

CHEMBRDG-BB 5457344

  • Molecular FormulaC17H27NO3
  • Average mass293.401 Da
  • Monoisotopic mass293.199097 Da
  • ChemSpider ID685673

More details:

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

356075-79-1 [RN]
CHEMBRDG-BB 5457344
Cycloheptanamine, N-[(3,4,5-trimethoxyphenyl)methyl]- [ACD/Index Name]
N-(3,4,5-Trimethoxybenzyl)cycloheptanamin [German] [ACD/IUPAC Name]
N-(3,4,5-Trimethoxybenzyl)cycloheptanamine [ACD/IUPAC Name]
N-(3,4,5-Triméthoxybenzyl)cycloheptanamine [French] [ACD/IUPAC Name]
N-[(3,4,5-trimethoxyphenyl)methyl]cycloheptanamine
Cycloheptyl-(3,4,5-trimethoxy-benzyl)-amine

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

MLS000059222 [DBID]
SMR000069686 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 403.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.5±3.0 kJ/mol
    Flash Point: 174.0±16.8 °C
    Index of Refraction: 1.522
    Molar Refractivity: 84.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.58
    ACD/LogD (pH 5.5): 0.43
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.71
    ACD/LogD (pH 7.4): 1.56
    ACD/BCF (pH 7.4): 3.20
    ACD/KOC (pH 7.4): 23.26
    Polar Surface Area: 40 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 40.0±5.0 dyne/cm
    Molar Volume: 277.1±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-006  (Modified Grain method)
    Subcooled liquid VP: 2.8E-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):  76.62
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.847 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.71E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.280E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -7.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.372
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1574
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4009  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6991  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5510
   Biowin6 (MITI Non-Linear Model):   0.3106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4299
 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):  0.00373 Pa (2.8E-005 mm Hg)
  Log Koa (Koawin est  ): 11.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000804 
       Octanol/air (Koa) model:  0.0578 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0282 
       Mackay model           :  0.0604 
       Octanol/air (Koa) model:  0.822 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 309.9490 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.846 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0443 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7184
      Log Koc:  3.856 

 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 = 2.231 (BCF = 170.3)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  6.71E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.495E+006  hours   (6.228E+004 days)
    Half-Life from Model Lake : 1.631E+007  hours   (6.794E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       0.00444         0.828        1000       
   Water     12              900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  1.8             8.1e+003     0          
     Persistence Time: 1.71e+003 hr

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