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- Double-bond stereo
- Non-standard isotope

(2Z)-(2-²H)-2-Butene

ChemSpider ID: 10229641
Molecular Formula: C₄H₇D
Average mass: 57.112499 Da
Monoisotopic mass: 57.068878 Da
Systematic name

(2Z)-(2-²H)-2-Butene
SMILES and InChIs

SMILES:

C/C([2H])=C\C Copied

Std. InChI:

InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3-/i3D Copied

Std. InChIKey:

IAQRGUVFOMOMEM-AICLDEIISA-N Copied
Cite this record
CSID:10229641, http://www.chemspider.com/Chemical-Structure.10229641.html (accessed 10:32, May 21, 2013) Copied

ChemSpider Searches

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	2.363	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.36	ACD/LogD (pH 7.4):	2.36
ACD/BCF (pH 5.5):	36.78	ACD/BCF (pH 7.4):	36.78
ACD/KOC (pH 5.5):	459.47	ACD/KOC (pH 7.4):	459.47
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	0 Å²
Index of Refraction:	1.384	Molar Refractivity:	20.638 cm³
Molar Volume:	88.177 cm³	Polarizability:	8.182 10^-24cm³
Surface Tension:	16.7950000762939 dyne/cm	Density:	0.648 g/cm³
Flash Point:	-56.44 °C	Enthalpy of Vaporization:	23.34 kJ/mol
Boiling Point:	3.719 °C at 760 mmHg	Vapour Pressure:	1595.90405273438 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.09
    Log Kow (Exper. database match) =  2.33
       Exper. Ref:  Hansch,C et al. (1995)
    Log Kow (Exper. database match) =  2.33
       Exper. Ref:  Hansch,C et al. (1995)
    Log Kow (Exper. database match) =  2.31
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  27.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -120.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -105.5 deg C
    BP  (exp database):  0.8 deg C
    VP  (exp database):  1.76E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  423.5
       log Kow used: 2.31 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  659 mg/L (25 deg C)
        Exper. Ref:  SUZUKI,T (1991)
     Water Sol (Exper. database match) =  511 mg/L (25 deg C)
        Exper. Ref:  SUZUKI,T (1991)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  594.38 mg/L
    Wat Sol (Exper. database match) =  659.00
       Exper. Ref:  SUZUKI,T (1991)
    Wat Sol (Exper. database match) =  511.00
       Exper. Ref:  SUZUKI,T (1991)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-001  atm-m3/mole
   Group Method:   1.54E-001  atm-m3/mole
   Exper Database: 2.31E-01  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.325E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (exp database)
  Log Kaw used:  0.962  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  1.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8293
   Biowin2 (Non-Linear Model)     :   0.9830
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3735  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0359  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5584
   Biowin6 (MITI Non-Linear Model):   0.7314
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2122
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.2827
     BioHC Half-Life (days)     :   1.9174

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.35E+005 Pa (1.76E+003 mm Hg)
  Log Koa (Koawin est  ): 1.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28E-011 
       Octanol/air (Koa) model:  5.47E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.62E-010 
       Mackay model           :  1.02E-009 
       Octanol/air (Koa) model:  4.38E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.6720 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  64.2720 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.265 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.997 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 7.42E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.79
      Log Koc:  1.641 

 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 = 1.079 (BCF = 11.99)
       log Kow used: 2.31 (expkow database)

 Volatilization from Water:
    Henry LC:  0.231 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:     0.7663  hours   (45.98 min)
    Half-Life from Model Lake :      71.17  hours   (2.965 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.90  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.74  percent
    Total to Air:               98.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.96            1.38         1000       
   Water     93.8            208          1000       
   Soil      2.83            416          1000       
   Sediment  0.428           1.87e+003    0          
     Persistence Time: 52.1 hr