ChemSpider 2D Image | Formamide | CH3NO

Formamide

  • 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

200-842-0 [EINECS]
75-12-7 [RN]
AMINOFORMALDEHYDE
Formamid [German] [ACD/IUPAC Name]
Formamide [ACD/IUPAC Name] [Wiki]
Formamide [French] [ACD/IUPAC Name]
Formamine
Formic amide
methanimidic acid [ACD/Index Name]
100-97-0 [RN]
More...

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

221198_SIAL [DBID]
295876_ALDRICH [DBID]
34724_RIEDEL [DBID]
47670_FLUKA [DBID]
47671_FLUKA [DBID]
551384_ALDRICH [DBID]
611891_ALDRICH [DBID]
612707_ALDRICH [DBID]
613339_ALDRICH [DBID]
AI3-15357 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless, oily liquid. [Note: A solid below 37F.] NIOSH LQ0525000
      colourless oily liquid with faint ammoniacal odour Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Contact with strong oxidizers may cause fire or explosion. Incompatible with strong acids, strong bases, strong oxidizing agents, brass,copper, bronze, iodine. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 6000 mg kg-1, IPR-MUS LD50 4600 mg kg-1, ORL-MUS LD50 3150 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      53-45 Alfa Aesar 14835, 44066, A11076
      61 Alfa Aesar 14835, 44066, A11076
      Danger Alfa Aesar 14835, 44066, A11076
      H360D Alfa Aesar 14835, 44066, A11076
      P281-P201-P202-P308+P313-P405-P501a Alfa Aesar 14835, 44066, A11076
      Safety glasses, gloves, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      WARNING: Causes CNS effects, skin, eye, & lung irritation Alfa Aesar 14835, 44066, A11076
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar A11076
    • First-Aid:

      Eye: Irrigate immediately Skin: Water wash Breathing: Respiratory support Swallow: Medical attention immediately NIOSH LQ0525000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH LQ0525000
    • Symptoms:

      Irritation eyes, skin, mucous membrane; drowsiness, lassitude (weakness, exhaustion); nausea; acidosis; skin eruptions; in animals: reproductive effects NIOSH LQ0525000
    • Target Organs:

      Eyes, skin, respiratory system, central nervous system, reproductive system NIOSH LQ0525000
    • Incompatibility:

      Oxidizers, iodine, pyridine, sulfur trioxide, copper, brass, lead [Note: Hygroscopic (i.e., absorbs moisture from the air).] NIOSH LQ0525000
    • Personal Protection:

      Skin: No recommendation Eyes: Prevent eye contact Wash skin: No recommendation Remove: No recommendation Change: No recommendation NIOSH LQ0525000
    • Exposure Limits:

      NIOSH REL : TWA 10 ppm (15 mg/m 3 ) [skin] OSHA PEL ?: none NIOSH LQ0525000
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1772 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 220 C; End time: 10 min; Start time: 5 min; CAS no: 75127; Active phase: RTX-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Prososki, R.A.; Etzel, M.R.; Rankin, S.A., Solvent type affects the number, distribution, and relative quantities of volatile compounds found in sweet whey powder, J. Dairy Sci., 90, 2007, 523-531.) NIST Spectra nist ri
    • Retention Index (Linear):

      1791 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 4 min; CAS no: 75127; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112.) NIST Spectra nist ri

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

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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