ChemSpider 2D Image | compound 21 [PMID: 7473541] | C21H27NO

compound 21 [PMID: 7473541]

  • Molecular FormulaC21H27NO
  • Average mass309.445 Da
  • Monoisotopic mass309.209259 Da
  • ChemSpider ID8766380

More details:






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

1-Propanamine, N-(1-methylethyl)-3-[[3-(2-propen-1-yl)[1,1'-biphenyl]-4-yl]oxy]- [ACD/Index Name]
3-[(3-Allyl-4-biphenylyl)oxy]-N-isopropyl-1-propanamin [German] [ACD/IUPAC Name]
3-[(3-Allyl-4-biphenylyl)oxy]-N-isopropyl-1-propanamine [ACD/IUPAC Name]
3-[(3-Allyl-4-biphénylyl)oxy]-N-isopropyl-1-propanamine [French] [ACD/IUPAC Name]
compound 21 [PMID: 7473541]
N-(propan-2-yl)-3-{[3-(prop-2-en-1-yl)biphenyl-4-yl]oxy}propan-1-amine
[3-(3-Allyl-biphenyl-4-yloxy)-propyl]-isopropyl-amine
{3-[4-phenyl-2-(prop-2-en-1-yl)phenoxy]propyl}(propan-2-yl)amine

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

Density: 1.0±0.1 g/cm3
Boiling Point: 437.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.4±3.0 kJ/mol
Flash Point: 190.9±18.2 °C
Index of Refraction: 1.536
Molar Refractivity: 98.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.29
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 5.54
ACD/KOC (pH 5.5): 15.64
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 11.21
ACD/KOC (pH 7.4): 31.66
Polar Surface Area: 21 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 314.9±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) =  6.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-007  (Modified Grain method)
    Subcooled liquid VP: 3.57E-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):  0.6577
       log Kow used: 6.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11592 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.220E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.12  (KowWin est)
  Log Kaw used:  -5.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.112
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0687
   Biowin2 (Non-Linear Model)     :   0.9872
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4288  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4580  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1470
   Biowin6 (MITI Non-Linear Model):   0.0384
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0567
 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):  0.000476 Pa (3.57E-006 mm Hg)
  Log Koa (Koawin est  ): 12.112
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0063 
       Octanol/air (Koa) model:  0.318 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.185 
       Mackay model           :  0.335 
       Octanol/air (Koa) model:  0.962 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.4269 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.842 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.26 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.882E+005
      Log Koc:  5.689 

 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 = 4.010 (BCF = 1.023e+004)
       log Kow used: 6.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.137E+004  hours   (1724 days)
    Half-Life from Model Lake : 4.514E+005  hours   (1.881E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.60  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.83  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       0.0229          1.57         1000       
   Water     3.49            900          1000       
   Soil      36.5            1.8e+003     1000       
   Sediment  60              8.1e+003     0          
     Persistence Time: 2.71e+003 hr




                    

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