ChemSpider 2D Image | 506646 | C4H7NO2

506646

  • Molecular FormulaC4H7NO2
  • Average mass101.104 Da
  • Monoisotopic mass101.047676 Da
  • ChemSpider ID12955

More details:






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

(1Z)-N-(Hydroxymethyl)-2-propenimidic acid [ACD/IUPAC Name]
(1Z)-N-(Hydroxymethyl)-2-propenimidsäure [German] [ACD/IUPAC Name]
213-103-2 [EINECS]
2-Propenamide, N-(hydroxymethyl)- [ACD/Index Name]
2-Propenimidic acid, N-(hydroxymethyl)-, (1Z)- [ACD/Index Name]
506646
924-42-5 [RN]
Acide (1Z)-N-(hydroxyméthyl)-2-propénimidique [French] [ACD/IUPAC Name]
N-(Hydroxymethyl)acrylamid [German] [ACD/IUPAC Name]
N-(Hydroxymethyl)acrylamide [ACD/IUPAC Name]
More...

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

MFCD00004597 [DBID]
W8W68JL80Q [DBID]
245801_ALDRICH [DBID]
AI3-25447 [DBID]
BRN 0506646 [DBID]
CCRIS 2380 [DBID]
HSDB 4361 [DBID]
NCI-C60333 [DBID]
NSC 553 [DBID]
NSC553 [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 210.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 51.9±6.0 kJ/mol
Flash Point: 111.2±17.1 °C
Index of Refraction: 1.451
Molar Refractivity: 25.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.29
ACD/LogD (pH 5.5): -0.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.33
ACD/LogD (pH 7.4): -0.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.31
Polar Surface Area: 53 Å2
Polarizability: 10.1±0.5 10-24cm3
Surface Tension: 36.0±7.0 dyne/cm
Molar Volume: 94.8±7.0 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) =  -1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000205  (Modified Grain method)
    MP  (exp database):  74.5 deg C
    Subcooled liquid VP: 0.000602 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.45E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.727E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.81  (KowWin est)
  Log Kaw used:  -9.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.603
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0683
   Biowin2 (Non-Linear Model)     :   0.9954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0815  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0367  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7671
   Biowin6 (MITI Non-Linear Model):   0.8820
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2064
 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):  0.0803 Pa (0.000602 mm Hg)
  Log Koa (Koawin est  ): 7.603
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.74E-005 
       Octanol/air (Koa) model:  9.84E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00135 
       Mackay model           :  0.00298 
       Octanol/air (Koa) model:  0.000787 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.2479 E-12 cm3/molecule-sec
      Half-Life =     0.379 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.544 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00216 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -1.81 (estimated)

 Volatilization from Water:
    Henry LC:  9.45E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.23E+007  hours   (2.596E+006 days)
    Half-Life from Model Lake : 6.796E+008  hours   (2.832E+007 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       0.000223        8.59         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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