ChemSpider 2D Image | 1-Methylurea | C2H6N2O

1-Methylurea

  • Molecular FormulaC2H6N2O
  • Average mass74.082 Da
  • Monoisotopic mass74.048012 Da
  • ChemSpider ID11227

More details:






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

1-Methylharnstoff [German] [ACD/IUPAC Name]
1-Methylurea [ACD/IUPAC Name] [Wiki]
1-Méthylurée [French] [ACD/IUPAC Name]
209-935-0 [EINECS]
598-50-5 [RN]
METHYLUREA
Urea, N-methyl- [ACD/Index Name]
VZ89YBW3P8
[598-50-5]
N-methylurea
More...

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

67090_FLUKA [DBID]
AI3-15088 [DBID]
AIDS003653 [DBID]
AIDS-003653 [DBID]
c1176 [DBID]
M86804_ALDRICH [DBID]
ZINC05209166 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 114.6±13.0 °C at 760 mmHg
Vapour Pressure: 19.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.3±3.0 kJ/mol
Flash Point: 23.1±19.8 °C
Index of Refraction: 1.432
Molar Refractivity: 18.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.23
ACD/LogD (pH 5.5): -1.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.82
ACD/LogD (pH 7.4): -1.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.82
Polar Surface Area: 55 Å2
Polarizability: 7.3±0.5 10-24cm3
Surface Tension: 35.6±3.0 dyne/cm
Molar Volume: 71.2±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) =  -1.09
    Log Kow (Exper. database match) =  -1.40
       Exper. Ref:  Sotomatsu,T et al. (1987)

 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):  0.172  (Modified Grain method)
    MP  (exp database):  103 deg C
    Subcooled liquid VP: 0.994 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):  1.028e+005
       log Kow used: -1.40 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (20 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) =  1000000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.01E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.631E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.40  (exp database)
  Log Kaw used:  -7.485  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.085
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7123
   Biowin2 (Non-Linear Model)     :   0.8762
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0355  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7409  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4922
   Biowin6 (MITI Non-Linear Model):   0.6002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7565
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  133 Pa (0.994 mm Hg)
  Log Koa (Koawin est  ): 6.085
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.26E-008 
       Octanol/air (Koa) model:  2.99E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.18E-007 
       Mackay model           :  1.81E-006 
       Octanol/air (Koa) model:  2.39E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5576 E-12 cm3/molecule-sec
      Half-Life =     4.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    50.184 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.31E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.084
      Log Koc:  0.784 

 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: -1.40 (expkow database)

 Volatilization from Water:
    Henry LC:  8.01E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.291E+005  hours   (2.621E+004 days)
    Half-Life from Model Lake : 6.863E+006  hours   (2.86E+005 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       0.0188          100          1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 578 hr




                    

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