ChemSpider 2D Image | CHEMBRDG-BB 5566942 | C13H21NO

CHEMBRDG-BB 5566942

  • Molecular FormulaC13H21NO
  • Average mass207.312 Da
  • Monoisotopic mass207.162308 Da
  • ChemSpider ID757473

More details:

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

[(2-methoxyphenyl)methyl](pentan-3-yl)amine
355382-11-5 [RN]
Benzenemethanamine, N-(1-ethylpropyl)-2-methoxy- [ACD/Index Name]
CHEMBRDG-BB 5566942
N-(2-Methoxybenzyl)-3-pentanamin [German] [ACD/IUPAC Name]
N-(2-Methoxybenzyl)-3-pentanamine [ACD/IUPAC Name]
N-(2-Méthoxybenzyl)-3-pentanamine [French] [ACD/IUPAC Name]
N-(2-methoxybenzyl)pentan-3-amine
(1-ethylpropyl)(2-methoxybenzyl)amine
(1-Ethyl-propyl)-(2-methoxy-benzyl)-amine
More...

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

AG-690/11822525 [DBID]
BIM-0024851.P001 [DBID]
CBMicro_024831 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 280.1±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.9±3.0 kJ/mol
    Flash Point: 118.8±9.8 °C
    Index of Refraction: 1.495
    Molar Refractivity: 64.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.38
    ACD/LogD (pH 5.5): -0.19
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.48
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.47
    Polar Surface Area: 21 Å2
    Polarizability: 25.6±0.5 10-24cm3
    Surface Tension: 31.6±3.0 dyne/cm
    Molar Volume: 221.5±3.0 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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00205  (Modified Grain method)
    Subcooled liquid VP: 0.00412 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):  413.4
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  235.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.353E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -4.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.506
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9346
   Biowin2 (Non-Linear Model)     :   0.9684
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7073  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6690  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3505
   Biowin6 (MITI Non-Linear Model):   0.2231
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4497
 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):  0.549 Pa (0.00412 mm Hg)
  Log Koa (Koawin est  ): 8.506
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.46E-006 
       Octanol/air (Koa) model:  7.87E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000197 
       Mackay model           :  0.000437 
       Octanol/air (Koa) model:  0.00626 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.6425 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.998 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000317 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4170
      Log Koc:  3.620 

 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 = 2.000 (BCF = 100.1)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3414  hours   (142.3 days)
    Half-Life from Model Lake : 3.737E+004  hours   (1557 days)

 Removal In Wastewater Treatment:
    Total removal:              13.27  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.07  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       0.0846          2            1000       
   Water     17.8            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  1.32            8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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