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ChemSpider 2D Image | Methylcyclopropene | C4H6

Methylcyclopropene

  • Molecular FormulaC4H6
  • Average mass54.090 Da
  • Monoisotopic mass54.046951 Da
  • ChemSpider ID133162

More details:



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

Methylcyclopropene [Wiki]
1-Methylcyclopropen [German] [ACD/IUPAC Name]
1-Methylcyclopropene [ACD/IUPAC Name] [Wiki]
1-Méthylcyclopropène [French] [ACD/IUPAC Name]
3100-04-7 [RN]
Cyclopropene, 1-methyl- [ACD/Index Name]
EthylBloc
L3 AHJ B1 [WLN]
1-metilciclopropeno [Portuguese]

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

EPA Pesticide Chemical Code 224459 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      431 (estimated with error: 39) NIST Spectra mainlib_334525
      426.5 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 120 C; CAS no: 3100047; Active phase: Squalane; Data type: Kovats RI; Authors: Schomburg, G.; Dielmann, G., Use of retention increments for identification and correlation of saturated and unsaturated cyclopropane hydrocarbons by means of Kovats indices, Anal. Chem., 45(9), 1973, 1647-1658.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 6.8±7.0 °C at 760 mmHg
Vapour Pressure: 1435.2±0.0 mmHg at 25°C
Enthalpy of Vaporization: 24.5±0.8 kJ/mol
Flash Point: -72.5±6.6 °C
Index of Refraction: 1.474
Molar Refractivity: 18.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.79
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 12.25
ACD/KOC (pH 5.5): 209.21
ACD/LogD (pH 7.4): 1.74
ACD/BCF (pH 7.4): 12.25
ACD/KOC (pH 7.4): 209.21
Polar Surface Area: 0 Å2
Polarizability: 7.2±0.5 10-24cm3
Surface Tension: 25.1±3.0 dyne/cm
Molar Volume: 64.5±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  33.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -98.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  570  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  725.8
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  560.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.44E-002  atm-m3/mole
   Group Method:   2.68E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.589E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  0.259  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.771
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7218
   Biowin2 (Non-Linear Model)     :   0.9038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0796  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7697  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5775
   Biowin6 (MITI Non-Linear Model):   0.7770
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5630
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4750
     BioHC Half-Life (days)     :   2.9855

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.6E+004 Pa (570 mm Hg)
  Log Koa (Koawin est  ): 1.771
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.95E-011 
       Octanol/air (Koa) model:  1.45E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.43E-009 
       Mackay model           :  3.16E-009 
       Octanol/air (Koa) model:  1.16E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.0547 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.474 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.29E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.71
      Log Koc:  1.631 

 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 = 0.867 (BCF = 7.356)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  0.0444 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.7602  hours   (45.61 min)
    Half-Life from Model Lake :      69.96  hours   (2.915 days)

 Removal In Wastewater Treatment:
    Total removal:              94.52  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.59  percent
    Total to Air:               93.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.936           0.526        1000       
   Water     94              360          1000       
   Soil      4.77            720          1000       
   Sediment  0.343           3.24e+003    0          
     Persistence Time: 65.6 hr




                    

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