ChemSpider 2D Image | MFCD12962574 | C4H8O

MFCD12962574

  • Molecular FormulaC4H8O
  • Average mass72.106 Da
  • Monoisotopic mass72.057518 Da
  • ChemSpider ID9739237

More details:

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

1-methyl-1-cyclopropanol
1-Methylcyclopropanol [ACD/IUPAC Name]
1-Methylcyclopropanol [German] [ACD/IUPAC Name]
1-Méthylcyclopropanol [French] [ACD/IUPAC Name]
29526-99-6 [RN]
Cyclopropanol, 1-methyl- [ACD/Index Name]
MFCD12962574
1,7-DIAZASPIRO-[3.5]-NONANE-7-CARBOXYLIC ACID TERT-BUTYL ESTER OXALATE
1-methylcyclopropan-1-ol
1-Methylcyclopropan-1-Ol (en)
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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: 1.0±0.1 g/cm3
Boiling Point: 83.9±8.0 °C at 760 mmHg
Vapour Pressure: 47.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.8±6.0 kJ/mol
Flash Point: 18.6±10.9 °C
Index of Refraction: 1.496
Molar Refractivity: 20.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.19
ACD/LogD (pH 5.5): 0.45
ACD/BCF (pH 5.5): 1.30
ACD/KOC (pH 5.5): 42.05
ACD/LogD (pH 7.4): 0.45
ACD/BCF (pH 7.4): 1.30
ACD/KOC (pH 7.4): 42.05
Polar Surface Area: 20 Å2
Polarizability: 7.9±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 68.6±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) =  0.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  86.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -49.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  40.4  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.293e+005
       log Kow used: 0.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4065e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-006  atm-m3/mole
   Group Method:   1.20E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.965E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.62  (KowWin est)
  Log Kaw used:  -3.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.564
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5293
   Biowin2 (Non-Linear Model)     :   0.5650
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8277  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5903  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6051
   Biowin6 (MITI Non-Linear Model):   0.7917
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1823
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.15E+003 Pa (38.6 mm Hg)
  Log Koa (Koawin est  ): 4.564
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.83E-010 
       Octanol/air (Koa) model:  8.99E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.11E-008 
       Mackay model           :  4.66E-008 
       Octanol/air (Koa) model:  7.2E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8314 E-12 cm3/molecule-sec
      Half-Life =    12.865 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.38E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.896
      Log Koc:  0.278 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      415.2  hours   (17.3 days)
    Half-Life from Model Lake :       4600  hours   (191.7 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       6.09            309          1000       
   Water     42.4            360          1000       
   Soil      51.4            720          1000       
   Sediment  0.0807          3.24e+003    0          
     Persistence Time: 403 hr

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