ChemSpider 2D Image | (1R)-3-Methyl(1-~2~H_1_)-2-buten-1-ol | C5H9DO

(1R)-3-Methyl(1-2H1)-2-buten-1-ol

  • Molecular FormulaC5H9DO
  • Average mass87.138 Da
  • Monoisotopic mass87.079445 Da
  • ChemSpider ID9717549

  • Non-standard isotope - Non-standard isotope

More details:

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

(1R)-3-Methyl(1-2H1)-2-buten-1-ol [ACD/IUPAC Name]
(1R)-3-Methyl(1-2H1)-2-buten-1-ol [German] [ACD/IUPAC Name]
(1R)-3-Méthyl(1-2H1)-2-butén-1-ol [French] [ACD/IUPAC Name]
2-Buten-1-d-1-ol, 3-methyl-, (1R)- [ACD/Index Name]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 141.5±8.0 °C at 760 mmHg
Vapour Pressure: 2.4±0.6 mmHg at 25°C
Enthalpy of Vaporization: 44.1±6.0 kJ/mol
Flash Point: 43.3±0.0 °C
Index of Refraction: 1.436
Molar Refractivity: 26.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.24
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 3.12
ACD/KOC (pH 5.5): 78.51
ACD/LogD (pH 7.4): 0.95
ACD/BCF (pH 7.4): 3.12
ACD/KOC (pH 7.4): 78.51
Polar Surface Area: 20 Å2
Polarizability: 10.6±0.5 10-24cm3
Surface Tension: 26.4±3.0 dyne/cm
Molar Volume: 102.0±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) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  137.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -59.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  140 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.094e+004
       log Kow used: 1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75313 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-005  atm-m3/mole
   Group Method:   7.22E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.533E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -3.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.419
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8653
   Biowin2 (Non-Linear Model)     :   0.9480
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1688  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8529  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6735
   Biowin6 (MITI Non-Linear Model):   0.8235
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7622
 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):  284 Pa (2.13 mm Hg)
  Log Koa (Koawin est  ): 4.419
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E-008 
       Octanol/air (Koa) model:  6.44E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.82E-007 
       Mackay model           :  8.45E-007 
       Octanol/air (Koa) model:  5.15E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.5810 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.417 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): 6.13E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.777
      Log Koc:  0.577 

 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 = 0.203 (BCF = 1.598)
       log Kow used: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      40.32  hours   (1.68 days)
    Half-Life from Model Lake :      517.7  hours   (21.57 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.77  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0875          0.513        1000       
   Water     43.1            360          1000       
   Soil      56.7            720          1000       
   Sediment  0.0899          3.24e+003    0          
     Persistence Time: 334 hr

Click to predict properties on the Chemicalize site


Advertisement