ChemSpider 2D Image | MFCD00182645 | C13H16

MFCD00182645

  • Molecular FormulaC13H16
  • Average mass172.266 Da
  • Monoisotopic mass172.125198 Da
  • ChemSpider ID244825

More details:

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

1-Phenylcyclohepten [German] [ACD/IUPAC Name]
1-Phenylcycloheptene [ACD/IUPAC Name]
1-PHENYL-CYCLOHEPTENE
1-Phénylcycloheptène [French] [ACD/IUPAC Name]
25308-75-2 [RN]
Cycloheptene, 1-phenyl- [ACD/Index Name]
MFCD00182645
(E)-1-phenylcyclohept-1-ene
152016-48-3 [RN]
1-Phenylcyclohept-1-ene

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

NSC127391 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 266.2±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 48.4±0.8 kJ/mol
Flash Point: 110.6±7.6 °C
Index of Refraction: 1.539
Molar Refractivity: 56.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.91
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 1042.75
ACD/KOC (pH 5.5): 5035.15
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 1042.75
ACD/KOC (pH 7.4): 5035.15
Polar Surface Area: 0 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 179.7±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) =  5.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  262.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0137  (Modified Grain method)
    Subcooled liquid VP: 0.0138 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):  2.108
       log Kow used: 5.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.6345 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.00E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.473E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.22  (KowWin est)
  Log Kaw used:  -0.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.763
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7936
   Biowin2 (Non-Linear Model)     :   0.9138
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8405  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6041  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3455
   Biowin6 (MITI Non-Linear Model):   0.3462
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0965
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0529
     BioHC Half-Life (days)     :  11.2963

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.84 Pa (0.0138 mm Hg)
  Log Koa (Koawin est  ): 5.763
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E-006 
       Octanol/air (Koa) model:  1.42E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.89E-005 
       Mackay model           :  0.00013 
       Octanol/air (Koa) model:  1.14E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.2699 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.347 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 9.47E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.153E+004
      Log Koc:  4.062 

 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 = 3.316 (BCF = 2071)
       log Kow used: 5.22 (estimated)

 Volatilization from Water:
    Henry LC:  0.007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.449  hours
    Half-Life from Model Lake :      125.9  hours   (5.244 days)

 Removal In Wastewater Treatment:
    Total removal:              89.79  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    71.09  percent
    Total to Air:               18.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0369          0.278        1000       
   Water     11.8            360          1000       
   Soil      66.6            720          1000       
   Sediment  21.5            3.24e+003    0          
     Persistence Time: 510 hr

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