ChemSpider 2D Image | 1738869 | C5H11NO

1738869

  • Molecular FormulaC5H11NO
  • Average mass101.147 Da
  • Monoisotopic mass101.084061 Da
  • ChemSpider ID16146

More details:






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

1738869
219-369-6 [EINECS]
2425-74-3 [RN]
Formamide, N-(1,1-dimethylethyl)- [ACD/Index Name]
LQ1450000
MFCD00003277
N-(2-Methyl-2-propanyl)formamid [German] [ACD/IUPAC Name]
N-(2-Methyl-2-propanyl)formamide [ACD/IUPAC Name]
N-(2-Méthyl-2-propanyl)formamide [French] [ACD/IUPAC Name]
N-tert-Butylformamide
More...

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

GZ0P5X0IRF [DBID]
117471_ALDRICH [DBID]
AI3-22415 [DBID]
BRN 1738869 [DBID]
HSDB 5877 [DBID]
NSC 7082 [DBID]
NSC7082 [DBID]
UNII:GZ0P5X0IRF [DBID]
UNII-GZ0P5X0IRF [DBID]
ZINC00388115 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 202.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.8±3.0 kJ/mol
Flash Point: 95.0±0.0 °C
Index of Refraction: 1.409
Molar Refractivity: 29.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.63
ACD/LogD (pH 5.5): 0.53
ACD/BCF (pH 5.5): 1.48
ACD/KOC (pH 5.5): 46.03
ACD/LogD (pH 7.4): 0.53
ACD/BCF (pH 7.4): 1.48
ACD/KOC (pH 7.4): 46.03
Polar Surface Area: 29 Å2
Polarizability: 11.5±0.5 10-24cm3
Surface Tension: 25.3±3.0 dyne/cm
Molar Volume: 117.3±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) =  0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  213.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.326  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  16 deg C
    BP  (exp database):  202 deg C
    VP  (exp database):  2.70E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.569e+004
       log Kow used: 0.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.1718e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.87E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.732E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.22  (KowWin est)
  Log Kaw used:  -5.492  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7256
   Biowin2 (Non-Linear Model)     :   0.9269
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7093  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7538  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6067
   Biowin6 (MITI Non-Linear Model):   0.7209
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3047
 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):  36 Pa (0.27 mm Hg)
  Log Koa (Koawin est  ): 5.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.33E-008 
       Octanol/air (Koa) model:  1.26E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.01E-006 
       Mackay model           :  6.67E-006 
       Octanol/air (Koa) model:  1.01E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.0018 E-12 cm3/molecule-sec
      Half-Life =     1.782 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.385 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.84E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.448
      Log Koc:  0.927 

 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: 0.22 (estimated)

 Volatilization from Water:
    Henry LC:  7.87E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7483  hours   (311.8 days)
    Half-Life from Model Lake : 8.172E+004  hours   (3405 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.787           42.8         1000       
   Water     48              900          1000       
   Soil      51.1            1.8e+003     1000       
   Sediment  0.0936          8.1e+003     0          
     Persistence Time: 798 hr




                    

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