ChemSpider 2D Image | Bicyclo[4.2.0]octa-1,3,5,7-tetraen-3-amine | C8H7N

Bicyclo[4.2.0]octa-1,3,5,7-tetraen-3-amine

  • Molecular FormulaC8H7N
  • Average mass117.148 Da
  • Monoisotopic mass117.057846 Da
  • ChemSpider ID13794390

More details:






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

Bicyclo[4.2.0]octa-1,3,5,7-tetraen-3-amin [German] [ACD/IUPAC Name]
Bicyclo[4.2.0]octa-1,3,5,7-tetraen-3-amine [ACD/Index Name] [ACD/IUPAC Name]
Bicyclo[4.2.0]octa-1,3,5,7-tétraén-3-amine [French] [ACD/IUPAC Name]
113443-96-2 [RN]
4-Aminobenzocyclobutene
4-Amino-benzocyclobutene
55716-66-0 [RN]
cyclobuta[2,1-a]benzene-2-ylamine
MFCD11112118 [MDL number]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 285.0±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.4±3.0 kJ/mol
Flash Point: 146.9±16.8 °C
Index of Refraction: 1.710
Molar Refractivity: 37.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 10.81
ACD/KOC (pH 5.5): 180.78
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 13.17
ACD/KOC (pH 7.4): 220.09
Polar Surface Area: 26 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 62.3±3.0 dyne/cm
Molar Volume: 96.4±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  232.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  37.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0496  (Modified Grain method)
    Subcooled liquid VP: 0.0643 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):  2740
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1722.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-007  atm-m3/mole
   Group Method:   9.09E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.790E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -5.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4580
   Biowin2 (Non-Linear Model)     :   0.3631
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8053  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5703  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2430
   Biowin6 (MITI Non-Linear Model):   0.1591
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1249
 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):  8.57 Pa (0.0643 mm Hg)
  Log Koa (Koawin est  ): 6.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.5E-007 
       Octanol/air (Koa) model:  2.09E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.26E-005 
       Mackay model           :  2.8E-005 
       Octanol/air (Koa) model:  0.000167 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.5481 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.847 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 2.03E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  146.2
      Log Koc:  2.165 

 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 = 0.719 (BCF = 5.239)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  9.09E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       6973  hours   (290.5 days)
    Half-Life from Model Lake : 7.615E+004  hours   (3173 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.0768          0.664        1000       
   Water     33.5            360          1000       
   Soil      66.3            720          1000       
   Sediment  0.101           3.24e+003    0          
     Persistence Time: 412 hr




                    

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