Found 1 result

Search term: UPOVSWVIQVHMOK (Found by InChIKey (skeleton match))

ChemSpider 2D Image | Ethyl bis(hydroxymethyl)carbamate | C5H11NO4

Ethyl bis(hydroxymethyl)carbamate

  • Molecular FormulaC5H11NO4
  • Average mass149.145 Da
  • Monoisotopic mass149.068802 Da
  • ChemSpider ID69900

More details:






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

223-417-1 [EINECS]
3883-23-6 [RN]
Bis(hydroxyméthyl)carbamate d'éthyle [French] [ACD/IUPAC Name]
Carbamic acid, bis(hydroxymethyl)-, ethyl ester
Carbamic acid, N,N-bis(hydroxymethyl)-, ethyl ester [ACD/Index Name]
Ethyl bis(hydroxymethyl)carbamate [ACD/IUPAC Name]
Ethyl-bis(hydroxymethyl)carbamat [German] [ACD/IUPAC Name]
ethyl N,N-bis(hydroxymethyl)carbamate

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

NCIOpen2_000184 [DBID]
NSC67669 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 253.4±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 57.0±6.0 kJ/mol
Flash Point: 107.1±25.4 °C
Index of Refraction: 1.490
Molar Refractivity: 33.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.06
ACD/LogD (pH 5.5): -0.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.06
ACD/LogD (pH 7.4): -0.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.06
Polar Surface Area: 70 Å2
Polarizability: 13.4±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 116.8±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) =  -0.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000226  (Modified Grain method)
    Subcooled liquid VP: 0.000452 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):  2.84e+005
       log Kow used: -0.67 (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:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.562E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.67  (KowWin est)
  Log Kaw used:  -8.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.588
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0735
   Biowin2 (Non-Linear Model)     :   0.9843
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1428  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0851  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6959
   Biowin6 (MITI Non-Linear Model):   0.8760
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1000
 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):  0.0603 Pa (0.000452 mm Hg)
  Log Koa (Koawin est  ): 7.588
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.98E-005 
       Octanol/air (Koa) model:  9.51E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00179 
       Mackay model           :  0.00397 
       Octanol/air (Koa) model:  0.00076 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.6655 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.265 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00288 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.018E-011  L/mol-sec
  Kb Half-Life at pH 8: 1.088E+009  years  
  Kb Half-Life at pH 7: 1.088E+010  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.297E+006  hours   (2.207E+005 days)
    Half-Life from Model Lake : 5.778E+007  hours   (2.408E+006 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       0.00317         4.53         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 578 hr




                    

Click to predict properties on the Chemicalize site






Advertisement