ChemSpider 2D Image | 1-METHYLCYCLOPROPANEMETHANOL | C5H10O

1-METHYLCYCLOPROPANEMETHANOL

  • Molecular FormulaC5H10O
  • Average mass86.132 Da
  • Monoisotopic mass86.073166 Da
  • ChemSpider ID121359

More details:

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

(1-Methylcyclopropyl)methanol [ACD/IUPAC Name]
(1-Methylcyclopropyl)methanol [German] [ACD/IUPAC Name]
(1-Méthylcyclopropyl)méthanol [French] [ACD/IUPAC Name]
1-METHYLCYCLOPROPANEMETHANOL
2746-14-7 [RN]
Cyclopropanemethanol, 1-methyl- [ACD/Index Name]
(1-methyl cyclopropyl)methanol
(1-methyl-cyclopropyl)-methanol
(1-METHYLCYCLOPROPYL)METHANOL|(1-METHYLCYCLOPROPYL)METHANOL
(methylcyclopropyl)methan-1-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00009682 [DBID]
ZINC02539257 [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: 128.4±0.0 °C at 760 mmHg
    Vapour Pressure: 4.8±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 42.7±6.0 kJ/mol
    Flash Point: 33.9±0.0 °C
    Index of Refraction: 1.459
    Molar Refractivity: 24.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.72
    ACD/LogD (pH 5.5): 0.79
    ACD/BCF (pH 5.5): 2.35
    ACD/KOC (pH 5.5): 64.06
    ACD/LogD (pH 7.4): 0.79
    ACD/BCF (pH 7.4): 2.35
    ACD/KOC (pH 7.4): 64.06
    Polar Surface Area: 20 Å2
    Polarizability: 9.8±0.5 10-24cm3
    Surface Tension: 38.6±3.0 dyne/cm
    Molar Volume: 90.2±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) =  1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  128.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -31.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.35  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.649e+004
       log Kow used: 1.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48789 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.69E-006  atm-m3/mole
   Group Method:   1.90E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.060E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (KowWin est)
  Log Kaw used:  -3.821  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.931
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6813
   Biowin2 (Non-Linear Model)     :   0.7650
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9567  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6995  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7739
   Biowin6 (MITI Non-Linear Model):   0.9141
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3410
 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):  528 Pa (3.96 mm Hg)
  Log Koa (Koawin est  ): 4.931
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.68E-009 
       Octanol/air (Koa) model:  2.09E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.05E-007 
       Mackay model           :  4.55E-007 
       Octanol/air (Koa) model:  1.68E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.3847 E-12 cm3/molecule-sec
      Half-Life =     2.439 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.273 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.3E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.766
      Log Koc:  0.576 

 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 = 0.154 (BCF = 1.424)
       log Kow used: 1.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      286.9  hours   (11.96 days)
    Half-Life from Model Lake :       3208  hours   (133.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.99            58.5         1000       
   Water     41.2            360          1000       
   Soil      54.7            720          1000       
   Sediment  0.0846          3.24e+003    0          
     Persistence Time: 384 hr

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