ChemSpider 2D Image | Ethyne-1,2-d2 | C2D2

Ethyne-1,2-d2

  • Molecular FormulaC2D2
  • Average mass28.050 Da
  • Monoisotopic mass28.028204 Da
  • ChemSpider ID120580
  • Non-standard isotope - Non-standard isotope


More details:






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

(2H2)Acetylen [German] [ACD/IUPAC Name]
(2H2)Acetylene [ACD/IUPAC Name]
(2H2)Acétylène [French] [ACD/IUPAC Name]
1070-74-2 [RN]
Ethyne-1,2-d2
Ethyne-d2 [ACD/Index Name]
Acetylene-d2
Acetylene-d2 (gas)
C2D2
Dideuterioacetylene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

613835_ALDRICH [DBID]

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

    Density: 0.6±0.1 g/cm3
    Boiling Point: -84.0±9.0 °C at 760 mmHg
    Vapour Pressure: 69690.6±0.1 mmHg at 25°C
    Enthalpy of Vaporization: 21.1±0.8 kJ/mol
    Flash Point: -118.7±12.9 °C
    Index of Refraction: 1.316
    Molar Refractivity: 9.0±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.37
    ACD/LogD (pH 5.5): 0.43
    ACD/BCF (pH 5.5): 1.24
    ACD/KOC (pH 5.5): 40.62
    ACD/LogD (pH 7.4): 0.43
    ACD/BCF (pH 7.4): 1.24
    ACD/KOC (pH 7.4): 40.62
    Polar Surface Area: 0 Å2
    Polarizability: 3.6±0.5 10-24cm3
    Surface Tension: 16.0±3.0 dyne/cm
    Molar Volume: 45.8±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) =  0.50
        Log Kow (Exper. database match) =  0.37
           Exper. Ref:  Hansch,C et al. (1995)
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  -36.63  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -154.04  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.81E+004  (Mean VP of Antoine & Grain methods)
        MP  (exp database):  -80.7 deg C
        BP  (exp database):  -84.7 deg C
        VP  (exp database):  4.04E+04 mm Hg at 25 deg C
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  1.476e+004
           log Kow used: 0.37 (expkow database)
           no-melting pt equation used
         Water Sol (Exper. database match) =  1200 mg/L (20 deg C)
            Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  12559 mg/L
        Wat Sol (Exper. database match) =  1200.00
           Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.40E-002  atm-m3/mole
       Group Method:   2.45E-002  atm-m3/mole
       Exper Database: 2.17E-02  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.764E-003 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.37  (exp database)
      Log Kaw used:  -0.052  (exp database)
          Log Koa (KOAWIN v1.10 estimate):  0.422
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7351
       Biowin2 (Non-Linear Model)     :   0.9333
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.1416  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8102  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6347
       Biowin6 (MITI Non-Linear Model):   0.8550
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.8361
     Ready Biodegradability Prediction:   YES
    
     Hydrocarbon Biodegradation (BioHCwin v1.01):
         LOG BioHC Half-Life (days) :   0.4898
         BioHC Half-Life (days)     :   3.0886
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  5.39E+006 Pa (4.04E+004 mm Hg)
      Log Koa (Koawin est  ): 0.422
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  5.57E-013 
           Octanol/air (Koa) model:  6.49E-013 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  2.01E-011 
           Mackay model           :  4.46E-011 
           Octanol/air (Koa) model:  5.19E-011 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   0.8150 E-12 cm3/molecule-sec
          Half-Life =    13.124 Days (12-hr day; 1.5E6 OH/cm3)
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
          Half-Life =   382.000 Days (at 7E11 mol/cm3)
       Fraction sorbed to airborne particulates (phi): 3.23E-011 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  14.3
          Log Koc:  1.155 
    
     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: 0.37 (expkow database)
    
     Volatilization from Water:
        Henry LC:  0.0217 atm-m3/mole  (Henry experimental database)
        Half-Life from Model River:     0.5345  hours   (32.07 min)
        Half-Life from Model Lake :      48.62  hours   (2.026 days)
    
     Removal In Wastewater Treatment:
        Total removal:              89.42  percent
        Total biodegradation:        0.03  percent
        Total sludge adsorption:     0.41  percent
        Total to Air:               88.98  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       50.9            298          1000       
       Water     47.6            360          1000       
       Soil      1.44            720          1000       
       Sediment  0.089           3.24e+003    0          
         Persistence Time: 130 hr
    
    
    
    
                        

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