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- Non-standard isotope

(1-¹³C)Acetonitrile

ChemSpider ID: 10210785
Molecular Formula: C¹³CH₃N
Average mass: 42.044601 Da
Monoisotopic mass: 42.029903 Da
Systematic name

(1-¹³C)Acetonitrile
SMILES and InChIs

SMILES:

CC#N Copied

Std. InChI:

InChI=1S/C2H3N/c1-2-3/h1H3/i2+1 Copied

Std. InChIKey:

WEVYAHXRMPXWCK-VQEHIDDOSA-N Copied
Cite this record
CSID:10210785, http://www.chemspider.com/Chemical-Structure.10210785.html (accessed 07:13, May 23, 2013) Copied

ChemSpider Searches

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

ACD/LogP:		# of Rule of 5 Violations:
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:		#H bond donors:
#Freely Rotating Bonds:		Polar Surface Area:	Å²
Index of Refraction:	1.331	Molar Refractivity:	11.228 cm³
Molar Volume:	54.932 cm³	Polarizability:	4.451 10^-24cm³
Surface Tension:	22.7880001068115 dyne/cm	Density:	0.747 g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	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) =  -0.15
    Log Kow (Exper. database match) =  -0.34
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  71.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -83.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  200  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -45 deg C
    BP  (exp database):  59.6 deg C
    VP  (exp database):  8.88E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.367e+005
       log Kow used: -0.34 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (25 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2266e+005 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-005  atm-m3/mole
   Group Method:   3.46E-005  atm-m3/mole
   Exper Database: 3.45E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.902E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.34  (exp database)
  Log Kaw used:  -2.851  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.511
      Log Koa (experimental database):  2.310

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0350
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0261  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7233  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6621
   Biowin6 (MITI Non-Linear Model):   0.8312
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7565
 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):  1.18E+004 Pa (88.8 mm Hg)
  Log Koa (Exp database): 2.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53E-010 
       Octanol/air (Koa) model:  5.01E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.15E-009 
       Mackay model           :  2.03E-008 
       Octanol/air (Koa) model:  4.01E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0258 E-12 cm3/molecule-sec
      Half-Life =   413.931 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.47E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.5
      Log Koc:  0.653 

 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: -0.34 (expkow database)

 Volatilization from Water:
    Henry LC:  3.45E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      11.53  hours
    Half-Life from Model Lake :      179.5  hours   (7.478 days)

 Removal In Wastewater Treatment:
    Total removal:               3.67  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.73  percent
    Total to Air:                1.85  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       13              1.54e+003    1000       
   Water     44.1            360          1000       
   Soil      42.8            720          1000       
   Sediment  0.0811          3.24e+003    0          
     Persistence Time: 327 hr