ChemSpider 2D Image | Carbamoyl | CH3NO

Carbamoyl

  • Molecular FormulaCH3NO
  • Average mass45.041 Da
  • Monoisotopic mass45.021465 Da
  • ChemSpider ID693

More details:






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

1228376-38-2 secondary RN [RN]
200-842-0 [EINECS]
2858-51-7 [RN]
75-12-7 [RN]
Aminoformaldehyde
Carbamoyl [ACD/IUPAC Name]
Formamid [German] [ACD/IUPAC Name]
Formamide [French] [ACD/Index Name] [ACD/IUPAC Name]
Formamide
More...

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

4781T907ZS [DBID]
LQ0525000 [DBID]
221198_SIAL [DBID]
295876_ALDRICH [DBID]
34724_RIEDEL [DBID]
47670_FLUKA [DBID]
47671_FLUKA [DBID]
551384_ALDRICH [DBID]
611891_ALDRICH [DBID]
612707_ALDRICH [DBID]
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 210.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.7±3.0 kJ/mol
Flash Point: 81.1±18.7 °C
Index of Refraction: 1.370
Molar Refractivity: 10.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.51
ACD/LogD (pH 5.5): -1.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.47
ACD/LogD (pH 7.4): -1.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.47
Polar Surface Area: 43 Å2
Polarizability: 4.1±0.5 10-24cm3
Surface Tension: 32.4±3.0 dyne/cm
Molar Volume: 46.0±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) =  -1.61
    Log Kow (Exper. database match) =  -1.51
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  158.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.131  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  2.55 deg C
    BP  (exp database):  220 deg C
    VP  (exp database):  6.10E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.51 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (25 deg C)
        Exper. Ref:  EBERLING,CL (1980)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  EBERLING,CL (1980)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.763E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.51  (exp database)
  Log Kaw used:  -6.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.694
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9363
   Biowin2 (Non-Linear Model)     :   0.9937
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0454  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9882  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7048
   Biowin6 (MITI Non-Linear Model):   0.8920
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2682
 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):  8.13 Pa (0.061 mm Hg)
  Log Koa (Koawin est  ): 4.694
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.69E-007 
       Octanol/air (Koa) model:  1.21E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.33E-005 
       Mackay model           :  2.95E-005 
       Octanol/air (Koa) model:  9.71E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0000 E-12 cm3/molecule-sec
      Half-Life =     5.348 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    64.176 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.14E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.498
      Log Koc:  0.176 

 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: -1.51 (expkow database)

 Volatilization from Water:
    Henry LC:  1.53E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.568E+004  hours   (1070 days)
    Half-Life from Model Lake : 2.802E+005  hours   (1.168E+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       0.346           128          1000       
   Water     39.4            360          1000       
   Soil      60.2            720          1000       
   Sediment  0.0721          3.24e+003    0          
     Persistence Time: 560 hr




                    

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