ChemSpider 2D Image | Lophophine | C10H13NO3

Lophophine

  • Molecular FormulaC10H13NO3
  • Average mass195.215 Da
  • Monoisotopic mass195.089539 Da
  • ChemSpider ID81465

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

1,3-Benzodioxole-5-ethanamine, 7-methoxy- [ACD/Index Name]
2-(7-Methoxy-1,3-benzodioxol-5-yl)ethanamin [German] [ACD/IUPAC Name]
2-(7-Methoxy-1,3-benzodioxol-5-yl)ethanamine [ACD/IUPAC Name]
2-(7-Méthoxy-1,3-benzodioxol-5-yl)éthanamine [French] [ACD/IUPAC Name]
23693-38-1 [RN]
245-825-9 [EINECS]
7-Methoxy-1,3-benzodioxole-5-ethanamine
C68IB79RC2
Lophophine [Wiki]
UNII:C68IB79RC2
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 310.0±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.1±3.0 kJ/mol
    Flash Point: 153.7±20.2 °C
    Index of Refraction: 1.561
    Molar Refractivity: 52.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.49
    ACD/LogD (pH 5.5): -2.11
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.21
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 54 Å2
    Polarizability: 20.7±0.5 10-24cm3
    Surface Tension: 48.4±3.0 dyne/cm
    Molar Volume: 161.1±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) =  1.48
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  306.50  (Adapted Stein & Brown method)
        Melting Pt (deg C):  92.50  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000308  (Modified Grain method)
        Subcooled liquid VP: 0.00138 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):  2.564e+004
           log Kow used: 1.48 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  625.17 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.58E-011  atm-m3/mole
       Group Method:   1.94E-006  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  3.086E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.48  (KowWin est)
      Log Kaw used:  -8.642  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.122
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2588
       Biowin2 (Non-Linear Model)     :   0.9998
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5430  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7722  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7806
       Biowin6 (MITI Non-Linear Model):   0.7981
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.0612
     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):  0.184 Pa (0.00138 mm Hg)
      Log Koa (Koawin est  ): 10.122
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.63E-005 
           Octanol/air (Koa) model:  0.00325 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000589 
           Mackay model           :  0.0013 
           Octanol/air (Koa) model:  0.206 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 235.8503 E-12 cm3/molecule-sec
          Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.544 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000946 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  714
          Log Koc:  2.854 
    
     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 = 0.440 (BCF = 2.755)
           log Kow used: 1.48 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.94E-006 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:      423.1  hours   (17.63 days)
        Half-Life from Model Lake :       4733  hours   (197.2 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.08  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.87  percent
        Total to Air:                0.11  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.0891          1.09         1000       
       Water     42.3            900          1000       
       Soil      57.5            1.8e+003     1000       
       Sediment  0.106           8.1e+003     0          
         Persistence Time: 647 hr
    
    
    
    
                        

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