ChemSpider 2D Image | NPDPA | C17H21N

NPDPA

  • Molecular FormulaC17H21N
  • Average mass239.355 Da
  • Monoisotopic mass239.167404 Da
  • ChemSpider ID99466

More details:

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

Benzeneethanamine, N-(1-methylethyl)-α-phenyl- [ACD/Index Name]
isopropylphenidine
N-(1,2-Diphenylethyl)-2-propanamin [German] [ACD/IUPAC Name]
N-(1,2-Diphenylethyl)-2-propanamine [ACD/IUPAC Name]
N-(1,2-Diphényléthyl)-2-propanamine [French] [ACD/IUPAC Name]
NPDPA [Wiki]
6267-56-7 [RN]
774118-46-6 [RN]
MFCD11139306
n-(1,2-diphenylethyl)propan-2-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC34569 [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: 326.4±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.9±3.0 kJ/mol
Flash Point: 138.5±11.4 °C
Index of Refraction: 1.554
Molar Refractivity: 77.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 1.17
ACD/KOC (pH 5.5): 5.33
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 13.67
ACD/KOC (pH 7.4): 62.47
Polar Surface Area: 12 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 242.4±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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.84E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000282 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):  34.54
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.149E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -4.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.554
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0983
   Biowin2 (Non-Linear Model)     :   0.9926
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6638  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4869  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0002
   Biowin6 (MITI Non-Linear Model):   0.0326
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0817
 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):  0.0376 Pa (0.000282 mm Hg)
  Log Koa (Koawin est  ): 9.554
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.98E-005 
       Octanol/air (Koa) model:  0.000879 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00287 
       Mackay model           :  0.00634 
       Octanol/air (Koa) model:  0.0657 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.1880 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.124 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00461 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.071E+005
      Log Koc:  5.030 

 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 = 2.818 (BCF = 658.2)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3568  hours   (148.7 days)
    Half-Life from Model Lake : 3.905E+004  hours   (1627 days)

 Removal In Wastewater Treatment:
    Total removal:              59.66  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.11  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0826          2.25         1000       
   Water     14.7            900          1000       
   Soil      72.4            1.8e+003     1000       
   Sediment  12.9            8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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