ChemSpider 2D Image | 1,1-Diethyl-3-formyl-3-methoxyurea | C7H14N2O3

1,1-Diethyl-3-formyl-3-methoxyurea

  • Molecular FormulaC7H14N2O3
  • Average mass174.198 Da
  • Monoisotopic mass174.100449 Da
  • ChemSpider ID493633

More details:






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

1,1-Diethyl-3-formyl-3-methoxyharnstoff [German] [ACD/IUPAC Name]
1,1-Diethyl-3-formyl-3-methoxyurea [ACD/IUPAC Name]
1,1-Diéthyl-3-formyl-3-méthoxyurée [French] [ACD/IUPAC Name]
146039-03-4 [RN]
N-(DIETHYLCARBAMOYL)-N-METHOXYFORMAMIDE
N,N-Diethyl-N'-formyl-N'-methoxyurea
Urea, N,N-diethyl-N'-formyl-N'-methoxy- [ACD/Index Name]
[146039-03-4] [RN]
MFCD00191345
N-(Diethylcarbamoyl)-N-methoxyformamide [Selective Formylating Reagent]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 214.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.1±3.0 kJ/mol
Flash Point: 83.8±22.6 °C
Index of Refraction: 1.463
Molar Refractivity: 43.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.28
ACD/LogD (pH 5.5): 0.68
ACD/BCF (pH 5.5): 1.92
ACD/KOC (pH 5.5): 55.52
ACD/LogD (pH 7.4): 0.68
ACD/BCF (pH 7.4): 1.92
ACD/KOC (pH 7.4): 55.52
Polar Surface Area: 50 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 159.4±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) =  -0.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000397  (Modified Grain method)
    Subcooled liquid VP: 0.00162 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):  3709
       log Kow used: -0.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  860.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.44E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.453E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.13  (KowWin est)
  Log Kaw used:  -6.653  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.523
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6646
   Biowin2 (Non-Linear Model)     :   0.6307
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8142  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5964  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2940
   Biowin6 (MITI Non-Linear Model):   0.1699
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6493
 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):  0.216 Pa (0.00162 mm Hg)
  Log Koa (Koawin est  ): 6.523
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39E-005 
       Octanol/air (Koa) model:  8.18E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000501 
       Mackay model           :  0.00111 
       Octanol/air (Koa) model:  6.55E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.0178 E-12 cm3/molecule-sec
      Half-Life =     1.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.812 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000806 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.35
      Log Koc:  1.287 

 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: -0.13 (estimated)

 Volatilization from Water:
    Henry LC:  5.44E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.421E+005  hours   (5919 days)
    Half-Life from Model Lake :  1.55E+006  hours   (6.457E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.122           25.6         1000       
   Water     39              360          1000       
   Soil      60.8            720          1000       
   Sediment  0.0718          3.24e+003    0          
     Persistence Time: 565 hr




                    

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