ChemSpider 2D Image | N'-{(3R)-3-[(4R)-2,2-Dimethyltetrahydro-2H-pyran-4-yl]-4-phenylbutyl}-N,N-dimethyl-1,3-propanediamine | C22H38N2O

N'-{(3R)-3-[(4R)-2,2-Dimethyltetrahydro-2H-pyran-4-yl]-4-phenylbutyl}-N,N-dimethyl-1,3-propanediamine

  • Molecular FormulaC22H38N2O
  • Average mass346.550 Da
  • Monoisotopic mass346.298401 Da
  • ChemSpider ID5960116

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1,3-Propanediamine, N1,N1-dimethyl-N3-[(3R)-4-phenyl-3-[(4R)-tetrahydro-2,2-dimethyl-2H-pyran-4-yl]butyl]- [ACD/Index Name]
N'-{(3R)-3-[(4R)-2,2-Dimethyltetrahydro-2H-pyran-4-yl]-4-phenylbutyl}-N,N-dimethyl-1,3-propandiamin [German] [ACD/IUPAC Name]
N'-{(3R)-3-[(4R)-2,2-Dimethyltetrahydro-2H-pyran-4-yl]-4-phenylbutyl}-N,N-dimethyl-1,3-propanediamine [ACD/IUPAC Name]
N'-{(3R)-3-[(4R)-2,2-Diméthyltétrahydro-2H-pyran-4-yl]-4-phénylbutyl}-N,N-diméthyl-1,3-propanediamine [French] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 451.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.1±3.0 kJ/mol
Flash Point: 226.9±24.6 °C
Index of Refraction: 1.502
Molar Refractivity: 107.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 25 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 34.6±3.0 dyne/cm
Molar Volume: 363.8±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) =  5.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-007  (Modified Grain method)
    Subcooled liquid VP: 5.15E-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):  3.503
       log Kow used: 5.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.602 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.77E-012  atm-m3/mole
   Group Method:   1.20E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.840E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.01  (KowWin est)
  Log Kaw used:  -9.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.409
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1826
   Biowin2 (Non-Linear Model)     :   0.0030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9293  (months      )
   Biowin4 (Primary Survey Model) :   2.8762  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0463
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7085
 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):  0.000687 Pa (5.15E-006 mm Hg)
  Log Koa (Koawin est  ): 14.409
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00437 
       Octanol/air (Koa) model:  63 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.136 
       Mackay model           :  0.259 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 195.6234 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.656 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.198 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.253E+005
      Log Koc:  5.098 

 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 = 3.156 (BCF = 1431)
       log Kow used: 5.01 (estimated)

 Volatilization from Water:
    Henry LC:  9.77E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.116E+008  hours   (4.648E+006 days)
    Half-Life from Model Lake : 1.217E+009  hours   (5.071E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              78.02  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.34  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       4.5e-005        1.31         1000       
   Water     6.12            1.44e+003    1000       
   Soil      74.8            2.88e+003    1000       
   Sediment  19.1            1.3e+004     0          
     Persistence Time: 3.51e+003 hr

Click to predict properties on the Chemicalize site


Advertisement