ChemSpider 2D Image | 2-[(1S)-3-(Diisopropylamino)-1-phenylpropyl]-4-methylphenol | C22H31NO

2-[(1S)-3-(Diisopropylamino)-1-phenylpropyl]-4-methylphenol

  • Molecular FormulaC22H31NO
  • Average mass325.488 Da
  • Monoisotopic mass325.240570 Da
  • ChemSpider ID54771

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2-[(1S)-3-(Diisopropylamino)-1-phenylpropyl]-4-methylphenol [ACD/IUPAC Name]
2-[(1S)-3-(Diisopropylamino)-1-phenylpropyl]-4-methylphenol [German] [ACD/IUPAC Name]
2-[(1S)-3-(Diisopropylamino)-1-phénylpropyl]-4-méthylphénol [French] [ACD/IUPAC Name]
2-[(1S)-3-(dipropan-2-ylamino)-1-phenylpropyl]-4-methylphenol
Phenol, 2-[(1S)-3-[bis(1-methylethyl)amino]-1-phenylpropyl]-4-methyl- [ACD/Index Name]
(-)-(S)-2-(3-DIISOPROPYLAMINO-1-PHENYL-PROPYL)-4-METHYL-PHENOL
(R)-2,3-BIS(1-METHYLETHYL)AMINO-1-PHENYLPROPYL-4-METHYLPHENOL
(S)-2-(3-(Diisopropylamino)-1-phenylpropyl)-4-methylphenol
124937-53-7 [RN]
2-((S)-3-Diisopropylamino-1-phenyl-propyl)-4-methyl-phenol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
Kabi 2234 [DBID]
PNU 200583 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 442.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.7±3.0 kJ/mol
Flash Point: 192.1±27.4 °C
Index of Refraction: 1.548
Molar Refractivity: 103.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.77
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 6.22
ACD/KOC (pH 5.5): 16.98
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 10.89
ACD/KOC (pH 7.4): 29.73
Polar Surface Area: 23 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 324.3±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) =  5.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.3E-008  (Modified Grain method)
    Subcooled liquid VP: 8.54E-007 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):  4.287
       log Kow used: 5.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8672 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 :   1.50E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.296E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.73  (KowWin est)
  Log Kaw used:  -8.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.942
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7406
   Biowin2 (Non-Linear Model)     :   0.5064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1538  (months      )
   Biowin4 (Primary Survey Model) :   2.9976  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1802
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7545
 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):  0.000114 Pa (8.54E-007 mm Hg)
  Log Koa (Koawin est  ): 13.942
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0263 
       Octanol/air (Koa) model:  21.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.488 
       Mackay model           :  0.678 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 171.3015 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.749 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.583 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.045E+006
      Log Koc:  6.311 

 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 = 3.713 (BCF = 5168)
       log Kow used: 5.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.042E+006  hours   (2.934E+005 days)
    Half-Life from Model Lake : 7.682E+007  hours   (3.201E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              90.58  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.82  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       0.000888        1.5          1000       
   Water     3.22            1.44e+003    1000       
   Soil      54.9            2.88e+003    1000       
   Sediment  41.8            1.3e+004     0          
     Persistence Time: 4.65e+003 hr

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