ChemSpider 2D Image | Acetamide-d5 | C2D5NO

Acetamide-d5

  • Molecular FormulaC2D5NO
  • Average mass64.098 Da
  • Monoisotopic mass64.068497 Da
  • ChemSpider ID17340722
  • Non-standard isotope - Non-standard isotope


More details:






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

(2H5)Acetamid [German] [ACD/IUPAC Name]
(2H5)Acetamide [ACD/IUPAC Name]
(2H5)Acétamide [French] [ACD/IUPAC Name]
33675-83-1 [RN]
Acetamide-d5 [ACD/Index Name]
Acetamide-d5
MFCD00190374
(²H?)ETHAN(²H?)AMIDE
Acetic Acid Amide, Methanecarboxamide

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

454095_ALDRICH [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 221.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.8±3.0 kJ/mol
Flash Point: 90.1±18.4 °C
Index of Refraction: 1.393
Molar Refractivity: 14.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.23
ACD/LogD (pH 5.5): -1.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.69
ACD/LogD (pH 7.4): -1.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.69
Polar Surface Area: 43 Å2
Polarizability: 5.9±0.5 10-24cm3
Surface Tension: 29.9±3.0 dyne/cm
Molar Volume: 62.3±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) =  -1.16
    Log Kow (Exper. database match) =  -1.26
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  177.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0323  (Modified Grain method)
    MP  (exp database):  81 deg C
    BP  (exp database):  222 deg C
    VP  (exp database):  4.00E-02 mm Hg at 25 deg C
    Subcooled liquid VP: 0.143 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.26 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.25e+006 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  2250000.00
       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 :   1.12E-008  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 4.41E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.510E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.26  (exp database)
  Log Kaw used:  -6.744  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.484
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9296
   Biowin2 (Non-Linear Model)     :   0.9923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0144  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9679  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6635
   Biowin6 (MITI Non-Linear Model):   0.8489
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1886
 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):  19.1 Pa (0.143 mm Hg)
  Log Koa (Koawin est  ): 5.484
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57E-007 
       Octanol/air (Koa) model:  7.48E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.68E-006 
       Mackay model           :  1.26E-005 
       Octanol/air (Koa) model:  5.99E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1020 E-12 cm3/molecule-sec
      Half-Life =     5.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    61.062 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.14E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.412
      Log Koc:  0.733 

 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: -1.26 (expkow database)

 Volatilization from Water:
    Henry LC:  4.41E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:  1.02E+005  hours   (4252 days)
    Half-Life from Model Lake : 1.113E+006  hours   (4.638E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.103           122          1000       
   Water     39.1            360          1000       
   Soil      60.7            720          1000       
   Sediment  0.0716          3.24e+003    0          
     Persistence Time: 573 hr




                    

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