ChemSpider 2D Image | 4-[2-(Dipropylamino)cyclopropyl]phenol | C15H23NO

4-[2-(Dipropylamino)cyclopropyl]phenol

  • Molecular FormulaC15H23NO
  • Average mass233.349 Da
  • Monoisotopic mass233.177963 Da
  • ChemSpider ID20100462

More details:






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

4-[2-(Dipropylamino)cyclopropyl]phenol [ACD/IUPAC Name]
4-[2-(Dipropylamino)cyclopropyl]phenol [German] [ACD/IUPAC Name]
4-[2-(Dipropylamino)cyclopropyl]phénol [French] [ACD/IUPAC Name]
Phenol, 4-(2-(dipropylamino)cyclopropyl)-, trans-(±)-
Phenol, 4-[2-(dipropylamino)cyclopropyl]- [ACD/Index Name]
110826-39-6 [RN]
2-(4-hydroxyphenyl)-N,N-di-n-propylcyclopropylamine
4-(2-Dipropylamino-cyclopropyl)-phenol

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

Density: 1.0±0.1 g/cm3
Boiling Point: 354.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.3±3.0 kJ/mol
Flash Point: 160.5±26.5 °C
Index of Refraction: 1.554
Molar Refractivity: 71.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.33
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 4.04
ACD/KOC (pH 7.4): 35.63
Polar Surface Area: 23 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 42.7±5.0 dyne/cm
Molar Volume: 223.9±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-005  (Modified Grain method)
    Subcooled liquid VP: 8.38E-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):  736.3
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  434.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.40E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.880E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -7.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.249
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6017
   Biowin2 (Non-Linear Model)     :   0.2607
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4102  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1942  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2511
   Biowin6 (MITI Non-Linear Model):   0.1240
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7569
 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):  0.0112 Pa (8.38E-005 mm Hg)
  Log Koa (Koawin est  ): 11.249
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000268 
       Octanol/air (Koa) model:  0.0436 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0096 
       Mackay model           :  0.021 
       Octanol/air (Koa) model:  0.777 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.8783 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.981 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0153 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8785
      Log Koc:  3.944 

 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 = 2.173 (BCF = 148.8)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  7.4E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.209E+006  hours   (5.036E+004 days)
    Half-Life from Model Lake : 1.319E+007  hours   (5.494E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       0.00515         1.96         1000       
   Water     11.7            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  1.46            8.1e+003     0          
     Persistence Time: 1.78e+003 hr




                    

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