ChemSpider 2D Image | 1,1'-[(1S,2S)-1,2-Cyclopropanediyl]dibenzene | C15H14

1,1'-[(1S,2S)-1,2-Cyclopropanediyl]dibenzene

  • Molecular FormulaC15H14
  • Average mass194.272 Da
  • Monoisotopic mass194.109543 Da
  • ChemSpider ID226264
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

1,1'-[(1S,2S)-1,2-Cyclopropandiyl]dibenzol [German] [ACD/IUPAC Name]
1,1'-[(1S,2S)-1,2-Cyclopropanediyl]dibenzene [ACD/IUPAC Name]
1,1'-[(1S,2S)-1,2-Cyclopropanediyl]dibenzène [French] [ACD/IUPAC Name]
23020-16-8 [RN]
Benzene, 1,1'-[(1S,2S)-1,2-cyclopropanediyl]bis- [ACD/Index Name]
(trans)-1,1'-(1,2-cyclopropanediyl)bisbenzene
[(1S,2S)-2-PHENYLCYCLOPROPYL]BENZENE
1,1'-(1s,2s)-cyclopropane-1,2-diyldibenzene
1,2-Diphenylcyclopropane, trans-
1138-47-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC86504 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 290.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 50.9±0.8 kJ/mol
Flash Point: 130.8±12.5 °C
Index of Refraction: 1.607
Molar Refractivity: 62.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.58
ACD/LogD (pH 5.5): 4.21
ACD/BCF (pH 5.5): 933.25
ACD/KOC (pH 5.5): 4650.76
ACD/LogD (pH 7.4): 4.21
ACD/BCF (pH 7.4): 933.25
ACD/KOC (pH 7.4): 4650.76
Polar Surface Area: 0 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 181.6±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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00109  (Modified Grain method)
    Subcooled liquid VP: 0.00212 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):  2.66
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.5143 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.73E-004  atm-m3/mole
   Group Method:   2.87E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.048E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -1.817  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.787
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0206
   Biowin2 (Non-Linear Model)     :   0.9933
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6642  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4402  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2166
   Biowin6 (MITI Non-Linear Model):   0.2460
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0354
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.0406
     BioHC Half-Life (days)     : 109.8043

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.283 Pa (0.00212 mm Hg)
  Log Koa (Koawin est  ): 6.787
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E-005 
       Octanol/air (Koa) model:  1.5E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000383 
       Mackay model           :  0.000848 
       Octanol/air (Koa) model:  0.00012 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.3975 E-12 cm3/molecule-sec
      Half-Life =     1.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.658 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000616 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.841E+004
      Log Koc:  4.584 

 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 = 3.128 (BCF = 1342)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      29.86  hours   (1.244 days)
    Half-Life from Model Lake :      442.6  hours   (18.44 days)

 Removal In Wastewater Treatment:
    Total removal:              76.85  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.89  percent
    Total to Air:                0.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.763           27.3         1000       
   Water     11.2            900          1000       
   Soil      64.2            1.8e+003     1000       
   Sediment  23.9            8.1e+003     0          
     Persistence Time: 1.35e+003 hr




                    

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