ChemSpider 2D Image | 1-phenylpropylamine | C9H13N

1-phenylpropylamine

  • Molecular FormulaC9H13N
  • Average mass135.206 Da
  • Monoisotopic mass135.104797 Da
  • ChemSpider ID17057

More details:






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

1-Phenyl-1-propanamin [German] [ACD/IUPAC Name]
1-Phenyl-1-propanamine [ACD/IUPAC Name]
1-Phényl-1-propanamine [French] [ACD/IUPAC Name]
1-Phenylpropan-1-amin
1-phenylpropylamine
Benzenemethanamine, α-ethyl- [ACD/Index Name]
p-Aminopropylbenzene
ZY2&R [WLN]
1821-39-2 [RN]
More...

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

448680_ALDRICH [DBID]
MFCD00038169 [DBID]
NSC32756 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 203.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.0±3.0 kJ/mol
Flash Point: 85.1±9.3 °C
Index of Refraction: 1.526
Molar Refractivity: 44.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): -1.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.44
Polar Surface Area: 26 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 143.2±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  211.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.201  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.826e+004
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5492.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.958E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -4.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9651
   Biowin2 (Non-Linear Model)     :   0.9820
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9468  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7008  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4243
   Biowin6 (MITI Non-Linear Model):   0.4133
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7339
 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):  24.8 Pa (0.186 mm Hg)
  Log Koa (Koawin est  ): 6.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21E-007 
       Octanol/air (Koa) model:  5.31E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.37E-006 
       Mackay model           :  9.68E-006 
       Octanol/air (Koa) model:  4.25E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.1337 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.612 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.02E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1186
      Log Koc:  3.074 

 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 = 0.823 (BCF = 6.654)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      631.6  hours   (26.31 days)
    Half-Life from Model Lake :       6987  hours   (291.1 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.571           5.22         1000       
   Water     32              360          1000       
   Soil      67.3            720          1000       
   Sediment  0.11            3.24e+003    0          
     Persistence Time: 417 hr




                    

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