ChemSpider 2D Image | 1-(2,3-Dihydro-1,4-benzodioxin-2-yl)methanamine | C9H11NO2


  • Molecular FormulaC9H11NO2
  • Average mass165.189 Da
  • Monoisotopic mass165.078979 Da
  • ChemSpider ID14325

More details:

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

1-(2,3-Dihydro-1,4-benzodioxin-2-yl)methanamin [German] [ACD/IUPAC Name]
1-(2,3-Dihydro-1,4-benzodioxin-2-yl)methanamine [ACD/IUPAC Name]
1-(2,3-Dihydro-1,4-benzodioxin-2-yl)méthanamine [French] [ACD/IUPAC Name]
1,4-Benzodioxin-2-methanamine, 2,3-dihydro- [ACD/Index Name]
224-671-6 [EINECS]

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

BAS 02169448 [DBID]
BRN 0150152 [DBID]
MFCD00203985 [DBID]
NSC 116045 [DBID]
NSC116045 [DBID]
SDCCGMLS-0065918.P001 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 266.0±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.4±3.0 kJ/mol
Flash Point: 124.1±28.8 °C
Index of Refraction: 1.545
Molar Refractivity: 45.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.92
ACD/LogD (pH 5.5): -2.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.28
Polar Surface Area: 44 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 143.1±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) =  0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00345  (Modified Grain method)
    Subcooled liquid VP: 0.00838 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):  9.436e+004
       log Kow used: 0.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10210 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-009  atm-m3/mole
   Group Method:   1.77E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.947E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.99  (KowWin est)
  Log Kaw used:  -7.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0866
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7423  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8069  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7589
   Biowin6 (MITI Non-Linear Model):   0.7567
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9331
 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):  1.12 Pa (0.00838 mm Hg)
  Log Koa (Koawin est  ): 8.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.68E-006 
       Octanol/air (Koa) model:  5.15E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.7E-005 
       Mackay model           :  0.000215 
       Octanol/air (Koa) model:  0.0041 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.1966 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.707 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000156 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  223.5
      Log Koc:  2.349 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.252E+004  hours   (1771 days)
    Half-Life from Model Lake : 4.639E+005  hours   (1.933E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.124           3.41         1000       
   Water     44.5            900          1000       
   Soil      55.3            1.8e+003     1000       
   Sediment  0.0938          8.1e+003     0          
     Persistence Time: 790 hr


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