ChemSpider 2D Image | 2-Phenoxycyclopropanamine | C9H11NO

2-Phenoxycyclopropanamine

  • Molecular FormulaC9H11NO
  • Average mass149.190 Da
  • Monoisotopic mass149.084061 Da
  • ChemSpider ID19953787

More details:






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

2-Phenoxycyclopropanamin [German] [ACD/IUPAC Name]
2-Phenoxycyclopropanamine [ACD/IUPAC Name]
2-Phénoxycyclopropanamine [French] [ACD/IUPAC Name]
Cyclopropanamine, 2-phenoxy- [ACD/Index Name]
Cyclopropylamine, 2-phenoxy-, trans-
trans-2-Phenoxycyclopropylamine
1126-87-0 [RN]
2-Phenoxycyclopropan-1-amine
702-27-2 [RN]
876-38-0 [RN]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 238.8±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.6±3.0 kJ/mol
Flash Point: 103.2±18.6 °C
Index of Refraction: 1.585
Molar Refractivity: 43.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.81
ACD/LogD (pH 5.5): -1.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.53
Polar Surface Area: 35 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 130.3±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  240.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0291  (Modified Grain method)
    Subcooled liquid VP: 0.0443 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):  5.747e+004
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9536.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.940E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -5.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0903
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8578  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7578  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5825
   Biowin6 (MITI Non-Linear Model):   0.4589
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8913
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.91 Pa (0.0443 mm Hg)
  Log Koa (Koawin est  ): 7.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.08E-007 
       Octanol/air (Koa) model:  5.04E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.83E-005 
       Mackay model           :  4.06E-005 
       Octanol/air (Koa) model:  0.000403 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.4363 E-12 cm3/molecule-sec
      Half-Life =     0.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.955 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.95E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  102
      Log Koc:  2.009 

 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 = 0.321 (BCF = 2.093)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.805E+004  hours   (1169 days)
    Half-Life from Model Lake : 3.061E+005  hours   (1.275E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.31            5.91         1000       
   Water     35.1            360          1000       
   Soil      64.5            720          1000       
   Sediment  0.0773          3.24e+003    0          
     Persistence Time: 489 hr




                    

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