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ChemSpider 2D Image | 1-Cyanobenzocyclobutene | C9H5N

1-Cyanobenzocyclobutene

  • Molecular FormulaC9H5N
  • Average mass127.143 Da
  • Monoisotopic mass127.042198 Da
  • ChemSpider ID14339145

More details:

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

1-Cyanobenzocyclobutene
Bicyclo[4.2.0]octa-1,3,5,7-tetraen-7-carbonitril [German] [ACD/IUPAC Name]
Bicyclo[4.2.0]octa-1,3,5,7-tetraene-7-carbonitrile [ACD/Index Name] [ACD/IUPAC Name]
Bicyclo[4.2.0]octa-1,3,5,7-tétraène-7-carbonitrile [French] [ACD/IUPAC Name]
117917-37-0 [RN]
1-Benzocyclobutenecarbonitrile
1-Cyano-benzocyclobutene
1-Cyclopentylpiperazine [ACD/IUPAC Name]
6809-91-2 [RN]
bicyclo[4.2.0]octa-1(6),2,4,7-tetraene-7-carbonitrile
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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: 256.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.4±3.0 kJ/mol
Flash Point: 109.1±14.3 °C
Index of Refraction: 1.633
Molar Refractivity: 38.2±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 51.22
ACD/KOC (pH 5.5): 582.41
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 51.22
ACD/KOC (pH 7.4): 582.41
Polar Surface Area: 24 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 50.8±5.0 dyne/cm
Molar Volume: 107.1±5.0 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):  255.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0126  (Modified Grain method)
    Subcooled liquid VP: 0.0205 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):  1379
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1017 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.529E-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:  -4.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.132
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9940
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8358  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5991  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4446
   Biowin6 (MITI Non-Linear Model):   0.4009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3808
 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):  2.73 Pa (0.0205 mm Hg)
  Log Koa (Koawin est  ): 6.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E-006 
       Octanol/air (Koa) model:  3.33E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.96E-005 
       Mackay model           :  8.78E-005 
       Octanol/air (Koa) model:  2.66E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.6275 E-12 cm3/molecule-sec
      Half-Life =     0.684 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.213 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.260000 E-17 cm3/molecule-sec
      Half-Life =     0.910 Days (at 7E11 mol/cm3)
      Half-Life =     21.829 Hrs
   Fraction sorbed to airborne particulates (phi): 6.37E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  327
      Log Koc:  2.515 

 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 = 0.716 (BCF = 5.195)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      529.3  hours   (22.05 days)
    Half-Life from Model Lake :       5869  hours   (244.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.984           9.37         1000       
   Water     33.5            360          1000       
   Soil      65.4            720          1000       
   Sediment  0.101           3.24e+003    0          
     Persistence Time: 410 hr

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