ChemSpider 2D Image | CHEMBRDG-BB 7921501 | C17H27NO

CHEMBRDG-BB 7921501

  • Molecular FormulaC17H27NO
  • Average mass261.402 Da
  • Monoisotopic mass261.209259 Da
  • ChemSpider ID2237921

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

2-[2-ISOPROPYL-4-(4-METHYLPHENYL)OXAN-4-YL]ETHANAMINE
2-[2-Isopropyl-4-(4-methylphenyl)tetrahydro-2H-pyran-4-yl]ethanamin [German] [ACD/IUPAC Name]
2-[2-Isopropyl-4-(4-methylphenyl)tetrahydro-2H-pyran-4-yl]ethanamine [ACD/IUPAC Name]
2-[2-Isopropyl-4-(4-méthylphényl)tétrahydro-2H-pyran-4-yl]éthanamine [French] [ACD/IUPAC Name]
2-[4-(4-Methylphenyl)-2-(propan-2-yl)oxan-4-yl]ethan-1-amine
2H-Pyran-4-ethanamine, tetrahydro-2-(1-methylethyl)-4-(4-methylphenyl)- [ACD/Index Name]
672266-20-5 [RN]
CHEMBRDG-BB 7921501
[672266-20-5] [RN]
2-(2-isopropyl-4-(p-tolyl)tetrahydro-2H-pyran-4-yl)ethanamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 12517049 [DBID]
MLS000583732 [DBID]
SMR000200705 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 372.7±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.0±3.0 kJ/mol
    Flash Point: 166.3±15.6 °C
    Index of Refraction: 1.509
    Molar Refractivity: 80.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.48
    ACD/LogD (pH 5.5): 0.57
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.90
    ACD/LogD (pH 7.4): 0.95
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.55
    Polar Surface Area: 35 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 34.8±3.0 dyne/cm
    Molar Volume: 269.7±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000145 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):  35.7
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65.861 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.23E-009  atm-m3/mole
   Group Method:   4.99E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.754E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -6.762  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.172
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3003
   Biowin2 (Non-Linear Model)     :   0.0152
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3503  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2822  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2318
   Biowin6 (MITI Non-Linear Model):   0.0548
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9252
 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):  0.0193 Pa (0.000145 mm Hg)
  Log Koa (Koawin est  ): 11.172
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000155 
       Octanol/air (Koa) model:  0.0365 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00557 
       Mackay model           :  0.0123 
       Octanol/air (Koa) model:  0.745 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.4058 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.773 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00892 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.144E+004
      Log Koc:  4.058 

 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 = 2.695 (BCF = 495.7)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  4.23E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.238E+005  hours   (9325 days)
    Half-Life from Model Lake : 2.441E+006  hours   (1.017E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       0.0242          3.54         1000       
   Water     11.2            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  6.83            8.1e+003     0          
     Persistence Time: 1.75e+003 hr

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