ChemSpider 2D Image | 1-(4-Iodophenyl)cyclopropanamine | C9H10IN

1-(4-Iodophenyl)cyclopropanamine

  • Molecular FormulaC9H10IN
  • Average mass259.087 Da
  • Monoisotopic mass258.985779 Da
  • ChemSpider ID16158764

More details:






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

1-(4-Iodophenyl)cyclopropanamine [ACD/IUPAC Name]
1-(4-Iodophényl)cyclopropanamine [French] [ACD/IUPAC Name]
1-(4-Iodphenyl)cyclopropanamin [German] [ACD/IUPAC Name]
Cyclopropanamine, 1-(4-iodophenyl)- [ACD/Index Name]
1-(4-iodophenyl)cyclopropan-1-amine
630384-20-2 [RN]
Cyclopropanamine,1-(4-iodophenyl)-
MFCD11109647

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 281.6±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.0±3.0 kJ/mol
    Flash Point: 124.1±25.4 °C
    Index of Refraction: 1.675
    Molar Refractivity: 54.6±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.40
    ACD/LogD (pH 5.5): 0.21
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.52
    ACD/LogD (pH 7.4): 1.87
    ACD/BCF (pH 7.4): 12.22
    ACD/KOC (pH 7.4): 158.57
    Polar Surface Area: 26 Å2
    Polarizability: 21.7±0.5 10-24cm3
    Surface Tension: 59.1±3.0 dyne/cm
    Molar Volume: 145.5±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) =  3.00
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  289.07  (Adapted Stein & Brown method)
        Melting Pt (deg C):  76.38  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.00113  (Modified Grain method)
        Subcooled liquid VP: 0.00348 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):  593.4
           log Kow used: 3.00 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  362.26 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 :   1.10E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.492E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.00  (KowWin est)
      Log Kaw used:  -5.347  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.347
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.1645
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3940  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2367  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2695
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0574
     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):  0.464 Pa (0.00348 mm Hg)
      Log Koa (Koawin est  ): 8.347
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  6.47E-006 
           Octanol/air (Koa) model:  5.46E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000233 
           Mackay model           :  0.000517 
           Octanol/air (Koa) model:  0.00435 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  22.5988 E-12 cm3/molecule-sec
          Half-Life =     0.473 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     5.680 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000375 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  371.3
          Log Koc:  2.570 
    
     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 = 1.606 (BCF = 40.39)
           log Kow used: 3.00 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.1E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       8569  hours   (357 days)
        Half-Life from Model Lake : 9.361E+004  hours   (3901 days)
    
     Removal In Wastewater Treatment:
        Total removal:               5.70  percent
        Total biodegradation:        0.12  percent
        Total sludge adsorption:     5.57  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       0.294           11.4         1000       
       Water     17.2            900          1000       
       Soil      82.1            1.8e+003     1000       
       Sediment  0.391           8.1e+003     0          
         Persistence Time: 1.21e+003 hr
    
    
    
    
                        

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